[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

C14H14N2O3 — CID 8728071

IUPAC[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@H](C#N)OC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C14H14N2O3/c1-10(9-15)19-14(18)11-4-2-5-12(8-11)16-7-3-6-13(16)17/h2,4-5,8,10H,3,6-7H2,1H3/t10-/m0/s1
InChIKeyDHUGYTCZCWOSLX-JTQLQIEISA-N
MW258.28 g/mol
LogP1.88
Rot. Bonds3

About [(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8728071) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8728071
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@H](C#N)OC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C14H14N2O3/c1-10(9-15)19-14(18)11-4-2-5-12(8-11)16-7-3-6-13(16)17/h2,4-5,8,10H,3,6-7H2,1H3/t10-/m0/s1
InChIKeyDHUGYTCZCWOSLX-JTQLQIEISA-N
XLogP1.88
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4030036
[(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204595
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46670091
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727944
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46627474
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609915
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609947
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55403762
3-(2-oxopyrrolidin-1-yl)-N-propan-2-yloxybenzamide
CID 91545272
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727915

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8728071) is [(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is C[C@@H](C#N)OC(=O)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of [(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is DHUGYTCZCWOSLX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10(9-15)19-14(18)11-4-2-5-12(8-11)16-7-3-6-13(16)17/h2,4-5,8,10H,3,6-7H2,1H3/t10-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 258.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8728071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).