cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid

C17H19ClFNO3 — CID 171912650

IUPACcis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)N(Cc2c(F)cccc2Cl)C2CC2)C1
InChIInChI=1S/C17H19ClFNO3/c18-14-2-1-3-15(19)13(14)9-20(12-6-7-12)16(21)10-4-5-11(8-10)17(22)23/h1-3,10-12H,4-9H2,(H,22,23)/t10-,11+/m0/s1
InChIKeyCGZPRGJDDZTTMG-WDEREUQCSA-N
MW339.79 g/mol
LogP3.47
Rot. Bonds5

About cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 171912650) has the molecular formula C17H19ClFNO3 and a molecular weight of 339.79 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID171912650
Molecular FormulaC17H19ClFNO3
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Namecis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)N(Cc2c(F)cccc2Cl)C2CC2)C1
InChIInChI=1S/C17H19ClFNO3/c18-14-2-1-3-15(19)13(14)9-20(12-6-7-12)16(21)10-4-5-11(8-10)17(22)23/h1-3,10-12H,4-9H2,(H,22,23)/t10-,11+/m0/s1
InChIKeyCGZPRGJDDZTTMG-WDEREUQCSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 63715633
2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974416
(1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid
CID 154872069
2-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylbutanamide
CID 62855039
3-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-methylpropanamide
CID 55104653
5-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpentanamide
CID 107909248
3,6-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpyridine-2-carboxamide
CID 46533927
2-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpentanamide
CID 65230216
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-cyclopropylamino]acetic acid
CID 54945915
N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-N-cyclopropylbenzamide
CID 17491721
2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021366
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-(2-phenoxyethoxy)acetamide
CID 55756901

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid (CID 171912650) is cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](C(=O)N(Cc2c(F)cccc2Cl)C2CC2)C1.
What is the InChIKey of cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is CGZPRGJDDZTTMG-WDEREUQCSA-N. The full InChI is InChI=1S/C17H19ClFNO3/c18-14-2-1-3-15(19)13(14)9-20(12-6-7-12)16(21)10-4-5-11(8-10)17(22)23/h1-3,10-12H,4-9H2,(H,22,23)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 339.79 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 171912650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).