methyl 3-cyano-4-oxopyrrolidine-1-carboxylate

C7H8N2O3 — CID 83846023

IUPACmethyl 3-cyano-4-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(=O)C(C#N)C1
InChIInChI=1S/C7H8N2O3/c1-12-7(11)9-3-5(2-8)6(10)4-9/h5H,3-4H2,1H3
InChIKeyPMOYTZNSXRACOS-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.22
Rot. Bonds

About methyl 3-cyano-4-oxopyrrolidine-1-carboxylate

methyl 3-cyano-4-oxopyrrolidine-1-carboxylate (PubChem CID 83846023) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is methyl 3-cyano-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-4-oxopyrrolidine-1-carboxylate
PubChem CID83846023
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Namemethyl 3-cyano-4-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(=O)C(C#N)C1
InChIInChI=1S/C7H8N2O3/c1-12-7(11)9-3-5(2-8)6(10)4-9/h5H,3-4H2,1H3
InChIKeyPMOYTZNSXRACOS-UHFFFAOYSA-N
XLogP-0.22
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.22
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-oxopyrrolidine-1-carboxylate
CID 95165345
methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate
CID 51062060
methyl (3R)-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 93485983
methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate
CID 83846711
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
methyl 3-aminoazetidine-1-carboxylate
CID 18331259
2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 66620869
(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate
CID 175544654
methyl 6-cyano-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 57156375
methyl (3aR,6aS)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 24999330

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-cyano-4-oxopyrrolidine-1-carboxylate (CID 83846023) is methyl 3-cyano-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-cyano-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-cyano-4-oxopyrrolidine-1-carboxylate is COC(=O)N1CC(=O)C(C#N)C1.
What is the InChIKey of methyl 3-cyano-4-oxopyrrolidine-1-carboxylate?
The InChIKey is PMOYTZNSXRACOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-12-7(11)9-3-5(2-8)6(10)4-9/h5H,3-4H2,1H3.
What are the key properties of methyl 3-cyano-4-oxopyrrolidine-1-carboxylate?
methyl 3-cyano-4-oxopyrrolidine-1-carboxylate has a molecular weight of 168.15 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 83846023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).