(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

C20H30N2O4 — CID 157017455

IUPAC(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCCc1ccccc1NC(=O)N1CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C1
InChIInChI=1S/C20H30N2O4/c1-4-15-7-5-6-8-16(15)21-19(26)22-12-10-17(23)20(13-22,18(24)25)11-9-14(2)3/h5-8,14,17,23H,4,9-13H2,1-3H3,(H,21,26)(H,24,25)/t17-,20-/m1/s1
InChIKeyCTFKNZYNUOPLJS-YLJYHZDGSA-N
MW362.47 g/mol
LogP3.35
Rot. Bonds6

About (3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 157017455) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID157017455
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCCc1ccccc1NC(=O)N1CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C1
InChIInChI=1S/C20H30N2O4/c1-4-15-7-5-6-8-16(15)21-19(26)22-12-10-17(23)20(13-22,18(24)25)11-9-14(2)3/h5-8,14,17,23H,4,9-13H2,1-3H3,(H,21,26)(H,24,25)/t17-,20-/m1/s1
InChIKeyCTFKNZYNUOPLJS-YLJYHZDGSA-N
XLogP3.35
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162625582
2-[1-[(2-ethylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682828
(3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162635456
(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157020114
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-pyridin-2-ylpiperidine-3-carboxylic acid
CID 163308681
(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811980
1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318533
(3S)-1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512559
(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide
CID 154811787
3-ethyl-N-(2-ethylphenyl)piperidine-1-carboxamide
CID 86987456
(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163315540

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 157017455) is (3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is CCc1ccccc1NC(=O)N1CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is CTFKNZYNUOPLJS-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-4-15-7-5-6-8-16(15)21-19(26)22-12-10-17(23)20(13-22,18(24)25)11-9-14(2)3/h5-8,14,17,23H,4,9-13H2,1-3H3,(H,21,26)(H,24,25)/t17-,20-/m1/s1.
What are the key properties of (3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 157017455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).