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

C15H19ClN2O4 — CID 71914144

IUPAC(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CN1CCC[C@H]1C(=O)O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O4/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)/t13-/m0/s1
InChIKeyLPGVUYXOAVZSNY-ZDUSSCGKSA-N
MW326.78 g/mol
LogP1.38
Rot. Bonds7

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

(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 71914144) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID71914144
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CN1CCC[C@H]1C(=O)O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O4/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)/t13-/m0/s1
InChIKeyLPGVUYXOAVZSNY-ZDUSSCGKSA-N
XLogP1.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.38
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?
The IUPAC name of (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 71914144) is (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is 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?
The InChIKey is LPGVUYXOAVZSNY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19ClN2O4/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)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 326.78 g/mol, XLogP of 1.38, 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 is sourced from PubChem (CID 71914144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).