(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid

C22H31NO5 — CID 162628648

IUPAC(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)C2(c3ccc(OC)cc3)CCCC2)C[C@H]1O
InChIInChI=1S/C22H31NO5/c1-3-10-22(20(26)27)13-14-23(15-18(22)24)19(25)21(11-4-5-12-21)16-6-8-17(28-2)9-7-16/h6-9,18,24H,3-5,10-15H2,1-2H3,(H,26,27)/t18-,22+/m1/s1
InChIKeyFSEPQFCYSAITCW-GCJKJVERSA-N
MW389.49 g/mol
LogP2.97
Rot. Bonds6

About (3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid

(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 162628648) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID162628648
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)C2(c3ccc(OC)cc3)CCCC2)C[C@H]1O
InChIInChI=1S/C22H31NO5/c1-3-10-22(20(26)27)13-14-23(15-18(22)24)19(25)21(11-4-5-12-21)16-6-8-17(28-2)9-7-16/h6-9,18,24H,3-5,10-15H2,1-2H3,(H,26,27)/t18-,22+/m1/s1
InChIKeyFSEPQFCYSAITCW-GCJKJVERSA-N
XLogP2.97
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid
CID 163307973
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 155498461
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 56914468
(3R,4S)-1-(3,5-dimethoxybenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135112600
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 95712054
[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 91781820
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 164695618
(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163312175
(2R)-4-[1-(4-methoxyphenyl)cyclohexanecarbonyl]morpholine-2-carboxamide
CID 94370776
(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112624
1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119792

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid (CID 162628648) is (3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)C2(c3ccc(OC)cc3)CCCC2)C[C@H]1O.
What is the InChIKey of (3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is FSEPQFCYSAITCW-GCJKJVERSA-N. The full InChI is InChI=1S/C22H31NO5/c1-3-10-22(20(26)27)13-14-23(15-18(22)24)19(25)21(11-4-5-12-21)16-6-8-17(28-2)9-7-16/h6-9,18,24H,3-5,10-15H2,1-2H3,(H,26,27)/t18-,22+/m1/s1.
What are the key properties of (3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 389.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 162628648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).