(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride

C11H13Cl2NO3 — CID 54581820

IUPAC(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1
InChIInChI=1S/C11H12ClNO3.ClH/c12-7-2-1-3-8(4-7)16-9-5-10(11(14)15)13-6-9;/h1-4,9-10,13H,5-6H2,(H,14,15);1H/t9-,10-;/m0./s1
InChIKeyUKPGMXGYVXPVBI-IYPAPVHQSA-N
MW278.13 g/mol
LogP1.96
Rot. Bonds3

About (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride

(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 54581820) has the molecular formula C11H13Cl2NO3 and a molecular weight of 278.13 g/mol. Its IUPAC name is (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID54581820
Molecular FormulaC11H13Cl2NO3
Molecular Weight278.13 g/mol
Exact Mass277.03
IUPAC Name(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1
InChIInChI=1S/C11H12ClNO3.ClH/c12-7-2-1-3-8(4-7)16-9-5-10(11(14)15)13-6-9;/h1-4,9-10,13H,5-6H2,(H,14,15);1H/t9-,10-;/m0./s1
InChIKeyUKPGMXGYVXPVBI-IYPAPVHQSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride (CID 54581820) is (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1.
What is the InChIKey of (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is UKPGMXGYVXPVBI-IYPAPVHQSA-N. The full InChI is InChI=1S/C11H12ClNO3.ClH/c12-7-2-1-3-8(4-7)16-9-5-10(11(14)15)13-6-9;/h1-4,9-10,13H,5-6H2,(H,14,15);1H/t9-,10-;/m0./s1.
What are the key properties of (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 278.13 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 54581820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).