tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate

C27H31F3N4O6 — CID 155245658

IUPACtert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)CC[C@@H]1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N4O6/c1-26(2,3)40-25(38)34-15-20(31-24(37)39-16-17-7-5-4-6-8-17)13-14-21(34)23(36)33-32-22(35)18-9-11-19(12-10-18)27(28,29)30/h4-12,20-21H,13-16H2,1-3H3,(H,31,37)(H,32,35)(H,33,36)/t20-,21+/m0/s1
InChIKeyGOLRWAZCFYJYSR-LEWJYISDSA-N
MW564.56 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 155245658) has the molecular formula C27H31F3N4O6 and a molecular weight of 564.56 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate
PubChem CID155245658
Molecular FormulaC27H31F3N4O6
Molecular Weight564.56 g/mol
Exact Mass564.22
IUPAC Nametert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)CC[C@@H]1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N4O6/c1-26(2,3)40-25(38)34-15-20(31-24(37)39-16-17-7-5-4-6-8-17)13-14-21(34)23(36)33-32-22(35)18-9-11-19(12-10-18)27(28,29)30/h4-12,20-21H,13-16H2,1-3H3,(H,31,37)(H,32,35)(H,33,36)/t20-,21+/m0/s1
InChIKeyGOLRWAZCFYJYSR-LEWJYISDSA-N
XLogP4.16
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
(2R,5S)-2-(hydrazinecarbonyl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 155234319
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate
CID 146823316
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 169118801
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate (CID 155245658) is tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)CC[C@@H]1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is GOLRWAZCFYJYSR-LEWJYISDSA-N. The full InChI is InChI=1S/C27H31F3N4O6/c1-26(2,3)40-25(38)34-15-20(31-24(37)39-16-17-7-5-4-6-8-17)13-14-21(34)23(36)33-32-22(35)18-9-11-19(12-10-18)27(28,29)30/h4-12,20-21H,13-16H2,1-3H3,(H,31,37)(H,32,35)(H,33,36)/t20-,21+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 564.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 155245658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).