benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C65H87ClF6N6O10 — CID 167686210

IUPACbenzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(NC(=O)C(F)(F)F)C2=CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(NC(=O)C(F)(F)F)C2=CCN(Cc3ccccc3)CC2)CC1(C)C.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C29H40F3N3O5.C28H40F3N3O3.C8H7ClO2/c1-27(2,3)40-26(38)35-18-21(17-28(35,4)5)11-12-23(33-24(36)29(30,31)32)22-13-15-34(16-14-22)25(37)39-19-20-9-7-6-8-10-20;1-26(2,3)37-25(36)34-19-21(17-27(34,4)5)11-12-23(32-24(35)28(29,30)31)22-13-15-33(16-14-22)18-20-9-7-6-8-10-20;9-8(10)11-6-7-4-2-1-3-5-7/h6-10,13,21,23H,11-12,14-19H2,1-5H3,(H,33,36);6-10,13,21,23H,11-12,14-19H2,1-5H3,(H,32,35);1-5H,6H2/t2*21-,23?;/m00./s1
InChIKeyWGHYRBCKZKEPHD-UECNTVLISA-N
MW1261.88 g/mol
LogP14.06
Rot. Bonds16

About benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 167686210) has the molecular formula C65H87ClF6N6O10 and a molecular weight of 1261.88 g/mol. Its IUPAC name is benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID167686210
Molecular FormulaC65H87ClF6N6O10
Molecular Weight1261.88 g/mol
Exact Mass1260.61
IUPAC Namebenzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(NC(=O)C(F)(F)F)C2=CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(NC(=O)C(F)(F)F)C2=CCN(Cc3ccccc3)CC2)CC1(C)C.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C29H40F3N3O5.C28H40F3N3O3.C8H7ClO2/c1-27(2,3)40-26(38)35-18-21(17-28(35,4)5)11-12-23(33-24(36)29(30,31)32)22-13-15-34(16-14-22)25(37)39-19-20-9-7-6-8-10-20;1-26(2,3)37-25(36)34-19-21(17-27(34,4)5)11-12-23(32-24(35)28(29,30)31)22-13-15-33(16-14-22)18-20-9-7-6-8-10-20;9-8(10)11-6-7-4-2-1-3-5-7/h6-10,13,21,23H,11-12,14-19H2,1-5H3,(H,33,36);6-10,13,21,23H,11-12,14-19H2,1-5H3,(H,32,35);1-5H,6H2/t2*21-,23?;/m00./s1
InChIKeyWGHYRBCKZKEPHD-UECNTVLISA-N
XLogP14.06
TPSA176.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.88
LogP ≤ 514.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156639202
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane
CID 153335967
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 163401141
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate
CID 166077698
tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177321166
benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane
CID 90736428
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956

Frequently Asked Questions

What is the IUPAC name of benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 167686210) is benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(NC(=O)C(F)(F)F)C2=CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(NC(=O)C(F)(F)F)C2=CCN(Cc3ccccc3)CC2)CC1(C)C.O=C(Cl)OCc1ccccc1.
What is the InChIKey of benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is WGHYRBCKZKEPHD-UECNTVLISA-N. The full InChI is InChI=1S/C29H40F3N3O5.C28H40F3N3O3.C8H7ClO2/c1-27(2,3)40-26(38)35-18-21(17-28(35,4)5)11-12-23(33-24(36)29(30,31)32)22-13-15-34(16-14-22)25(37)39-19-20-9-7-6-8-10-20;1-26(2,3)37-25(36)34-19-21(17-27(34,4)5)11-12-23(32-24(35)28(29,30)31)22-13-15-33(16-14-22)18-20-9-7-6-8-10-20;9-8(10)11-6-7-4-2-1-3-5-7/h6-10,13,21,23H,11-12,14-19H2,1-5H3,(H,33,36);6-10,13,21,23H,11-12,14-19H2,1-5H3,(H,32,35);1-5H,6H2/t2*21-,23?;/m00./s1.
What are the key properties of benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 1261.88 g/mol, XLogP of 14.06, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167686210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).