(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C12H15ClFNO2 — CID 54584744

IUPAC(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H](Cc2cccc(F)c2)CN1
InChIInChI=1S/C12H14FNO2.ClH/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9;/h1-3,5,9,11,14H,4,6-7H2,(H,15,16);1H/t9-,11-;/m0./s1
InChIKeyUEJCKIYKRFAMOV-ROLPUNSJSA-N
MW259.71 g/mol
LogP1.85
Rot. Bonds3

About (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 54584744) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID54584744
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H](Cc2cccc(F)c2)CN1
InChIInChI=1S/C12H14FNO2.ClH/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9;/h1-3,5,9,11,14H,4,6-7H2,(H,15,16);1H/t9-,11-;/m0./s1
InChIKeyUEJCKIYKRFAMOV-ROLPUNSJSA-N
XLogP1.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 54584744) is (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1C[C@H](Cc2cccc(F)c2)CN1.
What is the InChIKey of (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is UEJCKIYKRFAMOV-ROLPUNSJSA-N. The full InChI is InChI=1S/C12H14FNO2.ClH/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9;/h1-3,5,9,11,14H,4,6-7H2,(H,15,16);1H/t9-,11-;/m0./s1.
What are the key properties of (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 259.71 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 54584744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).