(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid

C14H17ClFNO2 — CID 122120766

IUPAC(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CCc2c(F)cccc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C14H17ClFNO2/c1-9-7-17(8-11(9)14(18)19)6-5-10-12(15)3-2-4-13(10)16/h2-4,9,11H,5-8H2,1H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyKRMUERPABJFNFA-MWLCHTKSSA-N
MW285.75 g/mol
LogP2.67
Rot. Bonds4

About (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122120766) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122120766
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CCc2c(F)cccc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C14H17ClFNO2/c1-9-7-17(8-11(9)14(18)19)6-5-10-12(15)3-2-4-13(10)16/h2-4,9,11H,5-8H2,1H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyKRMUERPABJFNFA-MWLCHTKSSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122120766) is (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(CCc2c(F)cccc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KRMUERPABJFNFA-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-9-7-17(8-11(9)14(18)19)6-5-10-12(15)3-2-4-13(10)16/h2-4,9,11H,5-8H2,1H3,(H,18,19)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).