(3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid

C22H32N2O4 — CID 135087423

IUPAC(3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(CN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1)NCC1CCCCC1
InChIInChI=1S/C22H32N2O4/c25-19-11-12-24(15-20(26)23-14-18-9-5-2-6-10-18)16-22(19,21(27)28)13-17-7-3-1-4-8-17/h1,3-4,7-8,18-19,25H,2,5-6,9-16H2,(H,23,26)(H,27,28)/t19-,22-/m0/s1
InChIKeyZCULAKLXCMWCBS-UGKGYDQZSA-N
MW388.51 g/mol
LogP2.06
Rot. Bonds7

About (3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135087423) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135087423
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(CN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1)NCC1CCCCC1
InChIInChI=1S/C22H32N2O4/c25-19-11-12-24(15-20(26)23-14-18-9-5-2-6-10-18)16-22(19,21(27)28)13-17-7-3-1-4-8-17/h1,3-4,7-8,18-19,25H,2,5-6,9-16H2,(H,23,26)(H,27,28)/t19-,22-/m0/s1
InChIKeyZCULAKLXCMWCBS-UGKGYDQZSA-N
XLogP2.06
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135109583
2-(4-benzylpiperazin-1-yl)-N-(cyclohexylmethyl)acetamide
CID 31127901
(3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135098436
N-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 86909124
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 164695568
2-(4-benzoylpiperazin-1-yl)-N-(cyclohexylmethyl)acetamide
CID 9223532
(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid
CID 135105236
(3R,4R)-1-benzyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155919412
(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid
CID 135096885
(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 135088727

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid (CID 135087423) is (3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid is O=C(CN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1)NCC1CCCCC1.
What is the InChIKey of (3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is ZCULAKLXCMWCBS-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H32N2O4/c25-19-11-12-24(15-20(26)23-14-18-9-5-2-6-10-18)16-22(19,21(27)28)13-17-7-3-1-4-8-17/h1,3-4,7-8,18-19,25H,2,5-6,9-16H2,(H,23,26)(H,27,28)/t19-,22-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 388.51 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135087423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).