1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid

C13H15ClFNO2 — CID 102616851

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H15ClFNO2/c1-13(12(17)18)5-2-6-16(13)8-9-7-10(15)3-4-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyZPNJIXKCIISFPN-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.92
Rot. Bonds3

About 1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid

1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 102616851) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID102616851
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H15ClFNO2/c1-13(12(17)18)5-2-6-16(13)8-9-7-10(15)3-4-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyZPNJIXKCIISFPN-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 102616840
1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 115960548
1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 113431096
1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 114454983
1-[(2-chloro-4-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598848
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 65071225
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107350130
1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162628391
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598857
1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 136555618
1-[(2-chloro-5-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964608
1-[(4-cyclopropylphenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 79976831

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid (CID 102616851) is 1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZPNJIXKCIISFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-13(12(17)18)5-2-6-16(13)8-9-7-10(15)3-4-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H,17,18).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 271.72 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102616851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).