4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid

C21H30N2O3 — CID 97196947

IUPAC4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid
SMILESO=C(CCN1CCC[C@H](c2ccc(C(=O)O)cc2)C1)NC1CCCCC1
InChIInChI=1S/C21H30N2O3/c24-20(22-19-6-2-1-3-7-19)12-14-23-13-4-5-18(15-23)16-8-10-17(11-9-16)21(25)26/h8-11,18-19H,1-7,12-15H2,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyJFBYKYPVPGYGCC-SFHVURJKSA-N
MW358.48 g/mol
LogP3.40
Rot. Bonds6

About 4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid

4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid (PubChem CID 97196947) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid
PubChem CID97196947
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid
SMILESO=C(CCN1CCC[C@H](c2ccc(C(=O)O)cc2)C1)NC1CCCCC1
InChIInChI=1S/C21H30N2O3/c24-20(22-19-6-2-1-3-7-19)12-14-23-13-4-5-18(15-23)16-8-10-17(11-9-16)21(25)26/h8-11,18-19H,1-7,12-15H2,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyJFBYKYPVPGYGCC-SFHVURJKSA-N
XLogP3.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-3-[3-(methylamino)piperidin-1-yl]propanamide
CID 62547743
N-cycloheptyl-3-pyrrolidin-1-ylpropanamide
CID 110688180
3-(azepan-1-yl)-N-cyclohexylpropanamide
CID 109014005
N-cyclohexyl-3-pyrrolidin-1-ylpropanamide
CID 71029146
4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid
CID 72934573
4-(3-phenylpiperidin-1-yl)butanoic acid
CID 156599277
4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201831
N-cyclohexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 60706788
4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
CID 97206519
4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
CID 97193946
N-cyclohexyl-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propanamide
CID 112628386
4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid
CID 97210621

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid (CID 97196947) is 4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid is O=C(CCN1CCC[C@H](c2ccc(C(=O)O)cc2)C1)NC1CCCCC1.
What is the InChIKey of 4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid?
The InChIKey is JFBYKYPVPGYGCC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-20(22-19-6-2-1-3-7-19)12-14-23-13-4-5-18(15-23)16-8-10-17(11-9-16)21(25)26/h8-11,18-19H,1-7,12-15H2,(H,22,24)(H,25,26)/t18-/m0/s1.
What are the key properties of 4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid?
4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid has a molecular weight of 358.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97196947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).