ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate

C29H36N2O4 — CID 93329381

IUPACethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)C3CCCC3)cc2)C1
InChIInChI=1S/C29H36N2O4/c1-2-35-29(34)25-13-8-18-30(21-25)27(32)19-22-14-16-26(17-15-22)31(20-23-9-4-3-5-10-23)28(33)24-11-6-7-12-24/h3-5,9-10,14-17,24-25H,2,6-8,11-13,18-21H2,1H3/t25-/m0/s1
InChIKeyZUXFYSCZLCLUCA-VWLOTQADSA-N
MW476.62 g/mol
LogP4.75
Rot. Bonds8

About ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate (PubChem CID 93329381) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate
PubChem CID93329381
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Nameethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)C3CCCC3)cc2)C1
InChIInChI=1S/C29H36N2O4/c1-2-35-29(34)25-13-8-18-30(21-25)27(32)19-22-14-16-26(17-15-22)31(20-23-9-4-3-5-10-23)28(33)24-11-6-7-12-24/h3-5,9-10,14-17,24-25H,2,6-8,11-13,18-21H2,1H3/t25-/m0/s1
InChIKeyZUXFYSCZLCLUCA-VWLOTQADSA-N
XLogP4.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329378
ethyl 1-[2-[4-[benzyl-(2-methoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 42852925
ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 46046771
ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93291351
ethyl 1-[2-[4-[(2-methoxyacetyl)-[(3-methylphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate
CID 46046884
ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329466
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl 1-[2-[3-[(2-methoxyacetyl)-[(4-methylphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate
CID 46057071
ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93291348
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
ethyl 1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 56809362
ethyl (3R)-1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 95378613

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate (CID 93329381) is ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)C3CCCC3)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The InChIKey is ZUXFYSCZLCLUCA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-2-35-29(34)25-13-8-18-30(21-25)27(32)19-22-14-16-26(17-15-22)31(20-23-9-4-3-5-10-23)28(33)24-11-6-7-12-24/h3-5,9-10,14-17,24-25H,2,6-8,11-13,18-21H2,1H3/t25-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 93329381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).