(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid

C20H27NO3 — CID 119174116

IUPAC(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CC2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C20H27NO3/c22-19(21-12-4-7-18(14-21)20(23)24)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,15,17-18H,4,7-14H2,(H,23,24)/t15?,17?,18-/m0/s1
InChIKeyXWCOCGNIJZUGEV-VJFUWPCTSA-N
MW329.44 g/mol
LogP3.67
Rot. Bonds4

About (3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid (PubChem CID 119174116) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid
PubChem CID119174116
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CC2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C20H27NO3/c22-19(21-12-4-7-18(14-21)20(23)24)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,15,17-18H,4,7-14H2,(H,23,24)/t15?,17?,18-/m0/s1
InChIKeyXWCOCGNIJZUGEV-VJFUWPCTSA-N
XLogP3.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxypiperidin-1-yl)-2-(4-phenylcyclohexyl)ethanone
CID 111109085
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 119595751
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone;hydrochloride
CID 119486230
1-(2-cyclopropylacetyl)pyrrolidine-3-carboxylic acid
CID 63007289
1-[4-(methylamino)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 119562932
(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid
CID 119174108
1-[2-(1-methylpyrrolidin-3-yl)acetyl]piperidine-3-carboxylic acid
CID 110837419
1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 95782518
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 84588598
(3S)-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 119174002
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid (CID 119174116) is (3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CC2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of (3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is XWCOCGNIJZUGEV-VJFUWPCTSA-N. The full InChI is InChI=1S/C20H27NO3/c22-19(21-12-4-7-18(14-21)20(23)24)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,15,17-18H,4,7-14H2,(H,23,24)/t15?,17?,18-/m0/s1.
What are the key properties of (3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119174116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).