(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C15H20Cl2N2O4 — CID 71914143

IUPAC(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC[C@H]1C(=O)O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O4.ClH/c16-11-3-1-4-12(9-11)22-8-6-17-14(19)10-18-7-2-5-13(18)15(20)21;/h1,3-4,9,13H,2,5-8,10H2,(H,17,19)(H,20,21);1H/t13-;/m0./s1
InChIKeyBIHPGXBYQIVZCC-ZOWNYOTGSA-N
MW363.24 g/mol
LogP1.81
Rot. Bonds7

About (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 71914143) has the molecular formula C15H20Cl2N2O4 and a molecular weight of 363.24 g/mol. Its IUPAC name is (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID71914143
Molecular FormulaC15H20Cl2N2O4
Molecular Weight363.24 g/mol
Exact Mass362.08
IUPAC Name(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC[C@H]1C(=O)O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O4.ClH/c16-11-3-1-4-12(9-11)22-8-6-17-14(19)10-18-7-2-5-13(18)15(20)21;/h1,3-4,9,13H,2,5-8,10H2,(H,17,19)(H,20,21);1H/t13-;/m0./s1
InChIKeyBIHPGXBYQIVZCC-ZOWNYOTGSA-N
XLogP1.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 71914143) is (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(CN1CCC[C@H]1C(=O)O)NCCOc1cccc(Cl)c1.
What is the InChIKey of (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is BIHPGXBYQIVZCC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H19ClN2O4.ClH/c16-11-3-1-4-12(9-11)22-8-6-17-14(19)10-18-7-2-5-13(18)15(20)21;/h1,3-4,9,13H,2,5-8,10H2,(H,17,19)(H,20,21);1H/t13-;/m0./s1.
What are the key properties of (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 363.24 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 71914143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).