(2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C20H17ClN2O3 — CID 8509591

IUPAC(2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESN#Cc1ccccc1COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C20H17ClN2O3/c21-18-8-4-3-6-15(18)11-23-12-17(9-19(23)24)20(25)26-13-16-7-2-1-5-14(16)10-22/h1-8,17H,9,11-13H2/t17-/m0/s1
InChIKeyMRDYFEJYDHVWJH-KRWDZBQOSA-N
MW368.82 g/mol
LogP3.30
Rot. Bonds5

About (2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

(2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 8509591) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID8509591
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name(2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESN#Cc1ccccc1COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C20H17ClN2O3/c21-18-8-4-3-6-15(18)11-23-12-17(9-19(23)24)20(25)26-13-16-7-2-1-5-14(16)10-22/h1-8,17H,9,11-13H2/t17-/m0/s1
InChIKeyMRDYFEJYDHVWJH-KRWDZBQOSA-N
XLogP3.30
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyanophenyl)methyl (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509589
[(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798583
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509603
(2-benzamido-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798567
(2-anilino-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798677
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798617
[2-(N-methylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798640
[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798500
[2-oxo-2-(2-phenylethylamino)ethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798704
(2-cyanophenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588799
(2-chlorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615215
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798516

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 8509591) is (2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is N#Cc1ccccc1COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1.
What is the InChIKey of (2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MRDYFEJYDHVWJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c21-18-8-4-3-6-15(18)11-23-12-17(9-19(23)24)20(25)26-13-16-7-2-1-5-14(16)10-22/h1-8,17H,9,11-13H2/t17-/m0/s1.
What are the key properties of (2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
(2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 368.82 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8509591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).