(3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride

C11H12ClF2NO2 — CID 146049665

IUPAC(3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CNC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO2.ClH/c12-7-1-6(2-8(13)3-7)9-4-14-5-10(9)11(15)16;/h1-3,9-10,14H,4-5H2,(H,15,16);1H/t9-,10+;/m0./s1
InChIKeyBHKVWBMIXUIQQN-BAUSSPIASA-N
MW263.67 g/mol
LogP1.77
Rot. Bonds2

About (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 146049665) has the molecular formula C11H12ClF2NO2 and a molecular weight of 263.67 g/mol. Its IUPAC name is (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID146049665
Molecular FormulaC11H12ClF2NO2
Molecular Weight263.67 g/mol
Exact Mass263.05
IUPAC Name(3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CNC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO2.ClH/c12-7-1-6(2-8(13)3-7)9-4-14-5-10(9)11(15)16;/h1-3,9-10,14H,4-5H2,(H,15,16);1H/t9-,10+;/m0./s1
InChIKeyBHKVWBMIXUIQQN-BAUSSPIASA-N
XLogP1.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 146049665) is (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CNC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is BHKVWBMIXUIQQN-BAUSSPIASA-N. The full InChI is InChI=1S/C11H11F2NO2.ClH/c12-7-1-6(2-8(13)3-7)9-4-14-5-10(9)11(15)16;/h1-3,9-10,14H,4-5H2,(H,15,16);1H/t9-,10+;/m0./s1.
What are the key properties of (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 263.67 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 146049665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).