(3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid

C18H22ClFN2O3 — CID 56911755

IUPAC(3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
SMILESCc1ccc(F)c(CN2C[C@@H](C(=O)O)C[C@@H](C(=O)NC3CC3)C2)c1Cl
InChIInChI=1S/C18H22ClFN2O3/c1-10-2-5-15(20)14(16(10)19)9-22-7-11(6-12(8-22)18(24)25)17(23)21-13-3-4-13/h2,5,11-13H,3-4,6-9H2,1H3,(H,21,23)(H,24,25)/t11-,12+/m1/s1
InChIKeyYAKOZCMULYTQET-NEPJUHHUSA-N
MW368.84 g/mol
LogP2.59
Rot. Bonds5

About (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid

(3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 56911755) has the molecular formula C18H22ClFN2O3 and a molecular weight of 368.84 g/mol. Its IUPAC name is (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID56911755
Molecular FormulaC18H22ClFN2O3
Molecular Weight368.84 g/mol
Exact Mass368.13
IUPAC Name(3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
SMILESCc1ccc(F)c(CN2C[C@@H](C(=O)O)C[C@@H](C(=O)NC3CC3)C2)c1Cl
InChIInChI=1S/C18H22ClFN2O3/c1-10-2-5-15(20)14(16(10)19)9-22-7-11(6-12(8-22)18(24)25)17(23)21-13-3-4-13/h2,5,11-13H,3-4,6-9H2,1H3,(H,21,23)(H,24,25)/t11-,12+/m1/s1
InChIKeyYAKOZCMULYTQET-NEPJUHHUSA-N
XLogP2.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

5-[[1-[(2-Chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 2810692
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide
CID 156601731
(3S,5S)-5-(cyclopropylcarbamoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 56875122
(4aS*,8aR*)-6-(2-chloro-6-fluoro-3-methylbenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56905795
[1-[1-[1-(2-Chloro-4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylamino)-3-oxopropyl]carbamic acid
CID 68462163
1-[(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 142751687
Methyl 2-(2-chloro-5-fluorophenyl)-6-oxopiperidine-3-carboxylate
CID 176031859
5-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate
CID 7189260
5-[[1-[(2-Chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate
CID 7189315
1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpiperidine-3-carboxamide
CID 43921949
2-(4-Chloro-3-fluorophenyl)-1-(cyclopropylmethyl)-6-oxopiperidine-3-carboxylic acid
CID 53565177
1-[(2-Chloro-6-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 55049410

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid (CID 56911755) is (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid is Cc1ccc(F)c(CN2C[C@@H](C(=O)O)C[C@@H](C(=O)NC3CC3)C2)c1Cl.
What is the InChIKey of (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is YAKOZCMULYTQET-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H22ClFN2O3/c1-10-2-5-15(20)14(16(10)19)9-22-7-11(6-12(8-22)18(24)25)17(23)21-13-3-4-13/h2,5,11-13H,3-4,6-9H2,1H3,(H,21,23)(H,24,25)/t11-,12+/m1/s1.
What are the key properties of (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid?
(3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 368.84 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56911755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).