methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate

C20H24N2O4 — CID 158934956

IUPACmethyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1cccc(C#N)c1)C(C)C
InChIInChI=1S/C20H24N2O4/c1-13(2)16(11-18(23)15-7-4-6-14(10-15)12-21)19(24)22-9-5-8-17(22)20(25)26-3/h4,6-7,10,13,16-17H,5,8-9,11H2,1-3H3/t16-,17-/m0/s1
InChIKeyJJNLXRIEKXBQGS-IRXDYDNUSA-N
MW356.42 g/mol
LogP2.57
Rot. Bonds6

About methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 158934956) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID158934956
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1cccc(C#N)c1)C(C)C
InChIInChI=1S/C20H24N2O4/c1-13(2)16(11-18(23)15-7-4-6-14(10-15)12-21)19(24)22-9-5-8-17(22)20(25)26-3/h4,6-7,10,13,16-17H,5,8-9,11H2,1-3H3/t16-,17-/m0/s1
InChIKeyJJNLXRIEKXBQGS-IRXDYDNUSA-N
XLogP2.57
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
3-(3-methylbutanoyl)benzonitrile
CID 58853951
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
(2R)-1-(3-cyanobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
CID 95196179
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
CID 146357937
methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate
CID 139964347
3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
CID 62125197
methyl (2S)-1-[(2R)-2-methyl-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 11974374
3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 95303105

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate (CID 158934956) is methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1cccc(C#N)c1)C(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is JJNLXRIEKXBQGS-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13(2)16(11-18(23)15-7-4-6-14(10-15)12-21)19(24)22-9-5-8-17(22)20(25)26-3/h4,6-7,10,13,16-17H,5,8-9,11H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 158934956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).