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

C15H15ClN2O3 — CID 7798583

IUPAC[(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H](C#N)OC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C15H15ClN2O3/c1-10(7-17)21-15(20)12-6-14(19)18(9-12)8-11-4-2-3-5-13(11)16/h2-5,10,12H,6,8-9H2,1H3/t10-,12+/m0/s1
InChIKeyMGAVMVMEJJNLLV-CMPLNLGQSA-N
MW306.75 g/mol
LogP2.14
Rot. Bonds4

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

[(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 7798583) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID7798583
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name[(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H](C#N)OC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C15H15ClN2O3/c1-10(7-17)21-15(20)12-6-14(19)18(9-12)8-11-4-2-3-5-13(11)16/h2-5,10,12H,6,8-9H2,1H3/t10-,12+/m0/s1
InChIKeyMGAVMVMEJJNLLV-CMPLNLGQSA-N
XLogP2.14
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8578635
(2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509591
(2-cyanophenyl)methyl (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509589
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 51492511
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798612
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509603
[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-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798565
(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
N-(4-acetamidophenyl)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 78756753

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 7798583) is [(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is C[C@@H](C#N)OC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1.
What is the InChIKey of [(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MGAVMVMEJJNLLV-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10(7-17)21-15(20)12-6-14(19)18(9-12)8-11-4-2-3-5-13(11)16/h2-5,10,12H,6,8-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
[(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7798583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).