methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate

C10H15N3O3 — CID 62027282

IUPACmethyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CC(=O)NCC#N
InChIInChI=1S/C10H15N3O3/c1-16-10(15)8-3-2-6-13(8)7-9(14)12-5-4-11/h8H,2-3,5-7H2,1H3,(H,12,14)
InChIKeyOVTIUNJEXTXUQL-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.74
Rot. Bonds4

About methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate

methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate (PubChem CID 62027282) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
PubChem CID62027282
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Namemethyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CC(=O)NCC#N
InChIInChI=1S/C10H15N3O3/c1-16-10(15)8-3-2-6-13(8)7-9(14)12-5-4-11/h8H,2-3,5-7H2,1H3,(H,12,14)
InChIKeyOVTIUNJEXTXUQL-UHFFFAOYSA-N
XLogP-0.74
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2-(tert-butylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62027276
methyl 1-[2-oxo-2-(3-phenylprop-2-ynylamino)ethyl]pyrrolidine-2-carboxylate
CID 75371683
methyl (2R)-1-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]piperidine-2-carboxylate
CID 79835554
2-[2-(aminomethyl)pyrrolidin-1-yl]-N-(cyanomethyl)acetamide
CID 115312682
methyl 1-[2-(ethoxycarbonylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62027860
methyl (2R)-1-(2-chloroethyl)pyrrolidine-2-carboxylate
CID 121475348
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]piperidine-2-carboxylate
CID 115280662
methyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 155797910
methyl 1-(2-oxo-2-propan-2-yloxyethyl)pyrrolidine-2-carboxylate
CID 62028449
methyl (2S)-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 124813786
methyl 1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 62026927
methyl (2R)-1-(2-bromoprop-2-enyl)piperidine-2-carboxylate
CID 115371331

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate (CID 62027282) is methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CC(=O)NCC#N.
What is the InChIKey of methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate?
The InChIKey is OVTIUNJEXTXUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-16-10(15)8-3-2-6-13(8)7-9(14)12-5-4-11/h8H,2-3,5-7H2,1H3,(H,12,14).
What are the key properties of methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate has a molecular weight of 225.25 g/mol, XLogP of -0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62027282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).