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

C26H32N2O4 — CID 93329378

IUPACethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)CC)cc2)C1
InChIInChI=1S/C26H32N2O4/c1-3-24(29)28(18-21-9-6-5-7-10-21)23-14-12-20(13-15-23)17-25(30)27-16-8-11-22(19-27)26(31)32-4-2/h5-7,9-10,12-15,22H,3-4,8,11,16-19H2,1-2H3/t22-/m0/s1
InChIKeyPJTDSOBQBBAKTG-QFIPXVFZSA-N
MW436.55 g/mol
LogP3.97
Rot. Bonds8

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

ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate (PubChem CID 93329378) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
PubChem CID93329378
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nameethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)CC)cc2)C1
InChIInChI=1S/C26H32N2O4/c1-3-24(29)28(18-21-9-6-5-7-10-21)23-14-12-20(13-15-23)17-25(30)27-16-8-11-22(19-27)26(31)32-4-2/h5-7,9-10,12-15,22H,3-4,8,11,16-19H2,1-2H3/t22-/m0/s1
InChIKeyPJTDSOBQBBAKTG-QFIPXVFZSA-N
XLogP3.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[4-[benzyl-(2-methoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 42852925
ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329381
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(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate (CID 93329378) is ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)CC)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The InChIKey is PJTDSOBQBBAKTG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-24(29)28(18-21-9-6-5-7-10-21)23-14-12-20(13-15-23)17-25(30)27-16-8-11-22(19-27)26(31)32-4-2/h5-7,9-10,12-15,22H,3-4,8,11,16-19H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 3.97, 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(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 93329378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).