ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate

C27H34N2O5 — CID 67463389

IUPACethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)C1c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N2O5/c1-6-33-25(31)22-12-9-17-29(24(30)21-11-8-7-10-18(21)2)23(22)19-13-15-20(16-14-19)28-26(32)34-27(3,4)5/h7-8,10-11,13-16,22-23H,6,9,12,17H2,1-5H3,(H,28,32)/t22-,23?/m0/s1
InChIKeyBWLLYSPOUGTUER-NQCNTLBGSA-N
MW466.58 g/mol
LogP5.50
Rot. Bonds5

About ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate

ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate (PubChem CID 67463389) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
PubChem CID67463389
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Nameethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)C1c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N2O5/c1-6-33-25(31)22-12-9-17-29(24(30)21-11-8-7-10-18(21)2)23(22)19-13-15-20(16-14-19)28-26(32)34-27(3,4)5/h7-8,10-11,13-16,22-23H,6,9,12,17H2,1-5H3,(H,28,32)/t22-,23?/m0/s1
InChIKeyBWLLYSPOUGTUER-NQCNTLBGSA-N
XLogP5.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,3S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate;ethyl (2S,3R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
CID 154809531
trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate
CID 25111498
ethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-3-carboxylate
CID 46612194
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 149173476
(3S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 129074370
(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
CID 126669759
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 121382017
methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate
CID 170687749
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
(2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid
CID 68604203
ethyl (5R)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 169151613

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate (CID 67463389) is ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)C1c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate?
The InChIKey is BWLLYSPOUGTUER-NQCNTLBGSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-6-33-25(31)22-12-9-17-29(24(30)21-11-8-7-10-18(21)2)23(22)19-13-15-20(16-14-19)28-26(32)34-27(3,4)5/h7-8,10-11,13-16,22-23H,6,9,12,17H2,1-5H3,(H,28,32)/t22-,23?/m0/s1.
What are the key properties of ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate?
ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 67463389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).