(2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid

C18H27NO2 — CID 100553874

IUPAC(2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid
SMILESCCCCc1ccc(C[C@@H](C(=O)O)N2CCCCC2)cc1
InChIInChI=1S/C18H27NO2/c1-2-3-7-15-8-10-16(11-9-15)14-17(18(20)21)19-12-5-4-6-13-19/h8-11,17H,2-7,12-14H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyKOZVBPXYLVMWKG-KRWDZBQOSA-N
MW289.42 g/mol
LogP3.51
Rot. Bonds7

About (2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid

(2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid (PubChem CID 100553874) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid
PubChem CID100553874
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid
SMILESCCCCc1ccc(C[C@@H](C(=O)O)N2CCCCC2)cc1
InChIInChI=1S/C18H27NO2/c1-2-3-7-15-8-10-16(11-9-15)14-17(18(20)21)19-12-5-4-6-13-19/h8-11,17H,2-7,12-14H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyKOZVBPXYLVMWKG-KRWDZBQOSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Nateglinide
CID 5311309
N-Methylphenylalanine
CID 6951135
ent-Nateglinide
CID 60026
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
2-cyclohexyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501055
(R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 501062
2-cyclopentyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501063
2-(Methylamino)-3-phenylpropanoic acid
CID 4657542
2-Methyl-2-(4-(2-methyl-3-(piperidin-1-yl)propyl)phenyl)propanoic acid
CID 137949073
(R)-4-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)butanoic Acid
CID 78321360
(4-Methyl-piperidin-1-YL)-phenyl-acetic acid hydrochloride
CID 16192951
2-(Dimethylamino)-3-phenylpropanoic acid
CID 140236

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid?
The IUPAC name of (2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid (CID 100553874) is (2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid.
What is the SMILES notation for (2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid?
The canonical SMILES for (2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid is CCCCc1ccc(C[C@@H](C(=O)O)N2CCCCC2)cc1.
What is the InChIKey of (2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid?
The InChIKey is KOZVBPXYLVMWKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-3-7-15-8-10-16(11-9-15)14-17(18(20)21)19-12-5-4-6-13-19/h8-11,17H,2-7,12-14H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid?
(2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid has a molecular weight of 289.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 100553874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).