1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C17H20ClFN2O3 — CID 122123712

IUPAC1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)N[C@@H]2C[C@H]2c2c(F)cccc2Cl)C1
InChIInChI=1S/C17H20ClFN2O3/c1-9-5-10(16(22)23)8-21(7-9)17(24)20-14-6-11(14)15-12(18)3-2-4-13(15)19/h2-4,9-11,14H,5-8H2,1H3,(H,20,24)(H,22,23)/t9?,10?,11-,14-/m1/s1
InChIKeyBPTFNOKOMYHGCO-BXTUAPDASA-N
MW354.81 g/mol
LogP3.09
Rot. Bonds3

About 1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122123712) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is 1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122123712
Molecular FormulaC17H20ClFN2O3
Molecular Weight354.81 g/mol
Exact Mass354.11
IUPAC Name1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)N[C@@H]2C[C@H]2c2c(F)cccc2Cl)C1
InChIInChI=1S/C17H20ClFN2O3/c1-9-5-10(16(22)23)8-21(7-9)17(24)20-14-6-11(14)15-12(18)3-2-4-13(15)19/h2-4,9-11,14H,5-8H2,1H3,(H,20,24)(H,22,23)/t9?,10?,11-,14-/m1/s1
InChIKeyBPTFNOKOMYHGCO-BXTUAPDASA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[2-(3-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123706
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
1-[[3-(2-chlorophenyl)cyclobutyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123979
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111456383
2-(2-chloro-6-fluorophenyl)cyclopropane-1-carboxylic acid
CID 43810289
(2R)-2-amino-N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]propanamide;hydrochloride
CID 119333045
4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
CID 120550549
1-[(3-ethoxy-2-phenoxycyclobutyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123524
1-[[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123325
1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119668

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122123712) is 1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)N[C@@H]2C[C@H]2c2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is BPTFNOKOMYHGCO-BXTUAPDASA-N. The full InChI is InChI=1S/C17H20ClFN2O3/c1-9-5-10(16(22)23)8-21(7-9)17(24)20-14-6-11(14)15-12(18)3-2-4-13(15)19/h2-4,9-11,14H,5-8H2,1H3,(H,20,24)(H,22,23)/t9?,10?,11-,14-/m1/s1.
What are the key properties of 1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 354.81 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122123712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).