(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid

C21H29NO4 — CID 135093855

IUPAC(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
SMILESCC(C)Cc1ccc(C(=O)N2CC[C@@H](O)[C@@](CC3CC3)(C(=O)O)C2)cc1
InChIInChI=1S/C21H29NO4/c1-14(2)11-15-5-7-17(8-6-15)19(24)22-10-9-18(23)21(13-22,20(25)26)12-16-3-4-16/h5-8,14,16,18,23H,3-4,9-13H2,1-2H3,(H,25,26)/t18-,21+/m1/s1
InChIKeyYIVQVYDESSNMJO-NQIIRXRSSA-N
MW359.47 g/mol
LogP2.96
Rot. Bonds6

About (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid

(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 135093855) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID135093855
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
SMILESCC(C)Cc1ccc(C(=O)N2CC[C@@H](O)[C@@](CC3CC3)(C(=O)O)C2)cc1
InChIInChI=1S/C21H29NO4/c1-14(2)11-15-5-7-17(8-6-15)19(24)22-10-9-18(23)21(13-22,20(25)26)12-16-3-4-16/h5-8,14,16,18,23H,3-4,9-13H2,1-2H3,(H,25,26)/t18-,21+/m1/s1
InChIKeyYIVQVYDESSNMJO-NQIIRXRSSA-N
XLogP2.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 155919788
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 165427577
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxylic acid
CID 155912833
(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155910252
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 166619260
(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162637378
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid
CID 156583918
(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157020114
(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 155919575

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid (CID 135093855) is (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid is CC(C)Cc1ccc(C(=O)N2CC[C@@H](O)[C@@](CC3CC3)(C(=O)O)C2)cc1.
What is the InChIKey of (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is YIVQVYDESSNMJO-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H29NO4/c1-14(2)11-15-5-7-17(8-6-15)19(24)22-10-9-18(23)21(13-22,20(25)26)12-16-3-4-16/h5-8,14,16,18,23H,3-4,9-13H2,1-2H3,(H,25,26)/t18-,21+/m1/s1.
What are the key properties of (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid?
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 135093855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).