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

C12H15Cl2NO3 — CID 54580789

IUPAC(2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H](COc2cccc(Cl)c2)CN1
InChIInChI=1S/C12H14ClNO3.ClH/c13-9-2-1-3-10(5-9)17-7-8-4-11(12(15)16)14-6-8;/h1-3,5,8,11,14H,4,6-7H2,(H,15,16);1H/t8-,11-;/m0./s1
InChIKeyVQQNFNXCYCPPKO-RWHJDYSMSA-N
MW292.16 g/mol
LogP2.20
Rot. Bonds4

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

(2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 54580789) has the molecular formula C12H15Cl2NO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is (2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID54580789
Molecular FormulaC12H15Cl2NO3
Molecular Weight292.16 g/mol
Exact Mass291.04
IUPAC Name(2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H](COc2cccc(Cl)c2)CN1
InChIInChI=1S/C12H14ClNO3.ClH/c13-9-2-1-3-10(5-9)17-7-8-4-11(12(15)16)14-6-8;/h1-3,5,8,11,14H,4,6-7H2,(H,15,16);1H/t8-,11-;/m0./s1
InChIKeyVQQNFNXCYCPPKO-RWHJDYSMSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 52.20
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)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 54580789) is (2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1C[C@H](COc2cccc(Cl)c2)CN1.
What is the InChIKey of (2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is VQQNFNXCYCPPKO-RWHJDYSMSA-N. The full InChI is InChI=1S/C12H14ClNO3.ClH/c13-9-2-1-3-10(5-9)17-7-8-4-11(12(15)16)14-6-8;/h1-3,5,8,11,14H,4,6-7H2,(H,15,16);1H/t8-,11-;/m0./s1.
What are the key properties of (2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 292.16 g/mol, XLogP of 2.20, 4 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)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 54580789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).