(3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid

C12H13ClFNO2 — CID 155312513

IUPAC(3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H13ClFNO2/c1-12(11(16)17)4-5-15(7-12)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyLXBQFYZMSRMTFW-LBPRGKRZSA-N
MW257.69 g/mol
LogP2.78
Rot. Bonds2

About (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 155312513) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID155312513
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name(3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H13ClFNO2/c1-12(11(16)17)4-5-15(7-12)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyLXBQFYZMSRMTFW-LBPRGKRZSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid (CID 155312513) is (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LXBQFYZMSRMTFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-12(11(16)17)4-5-15(7-12)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 257.69 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155312513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).