benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate

C13H12N2O3 — CID 95165345

IUPACbenzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
SMILESN#C[C@@H]1CN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C13H12N2O3/c14-6-11-7-15(8-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,7-9H2/t11-/m1/s1
InChIKeyTUUPQWMVTFXWOW-LLVKDONJSA-N
MW244.25 g/mol
LogP1.35
Rot. Bonds2

About benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate

benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate (PubChem CID 95165345) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
PubChem CID95165345
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namebenzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
SMILESN#C[C@@H]1CN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C13H12N2O3/c14-6-11-7-15(8-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,7-9H2/t11-/m1/s1
InChIKeyTUUPQWMVTFXWOW-LLVKDONJSA-N
XLogP1.35
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate
CID 66510827
benzyl 3-methyl-5-oxopiperidine-1-carboxylate
CID 163219670
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
4-oxo-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 53249825
benzyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 91755235
benzyl 3-isocyano-4-oxopiperidine-1-carboxylate
CID 123682168
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate (CID 95165345) is benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate is N#C[C@@H]1CN(C(=O)OCc2ccccc2)CC1=O.
What is the InChIKey of benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate?
The InChIKey is TUUPQWMVTFXWOW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-6-11-7-15(8-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,7-9H2/t11-/m1/s1.
What are the key properties of benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate?
benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 95165345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).