tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate

C29H36Cl3N3O6 — CID 174988539

IUPACtert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
SMILESCCc1ccccc1NC(=O)[C@@H]1C[C@H](N(Cc2ccc(OC)cc2)C(=O)OCC(Cl)(Cl)Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36Cl3N3O6/c1-6-20-9-7-8-10-23(20)33-25(36)24-15-21(17-35(24)27(38)41-28(2,3)4)34(26(37)40-18-29(30,31)32)16-19-11-13-22(39-5)14-12-19/h7-14,21,24H,6,15-18H2,1-5H3,(H,33,36)/t21-,24-/m0/s1
InChIKeySLSPFDIBHQEWEY-URXFXBBRSA-N
MW628.98 g/mol
LogP6.58
Rot. Bonds8

About tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 174988539) has the molecular formula C29H36Cl3N3O6 and a molecular weight of 628.98 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID174988539
Molecular FormulaC29H36Cl3N3O6
Molecular Weight628.98 g/mol
Exact Mass627.17
IUPAC Nametert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
SMILESCCc1ccccc1NC(=O)[C@@H]1C[C@H](N(Cc2ccc(OC)cc2)C(=O)OCC(Cl)(Cl)Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36Cl3N3O6/c1-6-20-9-7-8-10-23(20)33-25(36)24-15-21(17-35(24)27(38)41-28(2,3)4)34(26(37)40-18-29(30,31)32)16-19-11-13-22(39-5)14-12-19/h7-14,21,24H,6,15-18H2,1-5H3,(H,33,36)/t21-,24-/m0/s1
InChIKeySLSPFDIBHQEWEY-URXFXBBRSA-N
XLogP6.58
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.98
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
CID 170539644
tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70177183
tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 88922009
tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 70172999
(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
CID 57173006
tert-butyl 4-hydroxy-2-[(2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 23931436
1-N-(2-ethylphenyl)-2-N-[(4-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136575
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
1-N-(2-ethylphenyl)-2-N-(4-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109142010
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate (CID 174988539) is tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate is CCc1ccccc1NC(=O)[C@@H]1C[C@H](N(Cc2ccc(OC)cc2)C(=O)OCC(Cl)(Cl)Cl)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is SLSPFDIBHQEWEY-URXFXBBRSA-N. The full InChI is InChI=1S/C29H36Cl3N3O6/c1-6-20-9-7-8-10-23(20)33-25(36)24-15-21(17-35(24)27(38)41-28(2,3)4)34(26(37)40-18-29(30,31)32)16-19-11-13-22(39-5)14-12-19/h7-14,21,24H,6,15-18H2,1-5H3,(H,33,36)/t21-,24-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 628.98 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174988539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).