1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid

C6H9NO4 — CID 21025955

IUPAC1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid
SMILESCOC(=O)N1CC1(C)C(=O)O
InChIInChI=1S/C6H9NO4/c1-6(4(8)9)3-7(6)5(10)11-2/h3H2,1-2H3,(H,8,9)
InChIKeyYPIWQWHWQNOAEH-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.09
Rot. Bonds1

About 1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid

1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid (PubChem CID 21025955) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid
PubChem CID21025955
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid
SMILESCOC(=O)N1CC1(C)C(=O)O
InChIInChI=1S/C6H9NO4/c1-6(4(8)9)3-7(6)5(10)11-2/h3H2,1-2H3,(H,8,9)
InChIKeyYPIWQWHWQNOAEH-UHFFFAOYSA-N
XLogP-0.09
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Methoxycarbonyl)(methyl)amino]-2-methylpropanoic acid
CID 54312807
(2R)-1-[(tert-butoxy)carbonyl]aziridine-2-carboxylic acid, lithium salt
CID 156591892
(2R)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 177838673
Aziridine-1,2-dicarboxylic acid
CID 18451908
1-(1,1-Dimethylethyl) 1,2-aziridinedicarboxylate
CID 21025956
dimethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
CID 125507279
dimethyl (2R)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
CID 125507280
(S)-Dimethyl aziridine-1,2-dicarboxylate
CID 12344748
1,2-Dimethylaziridine-2-carboxylic acid
CID 20736574
1-Acetyl-2-methylaziridine-2-carboxylic acid
CID 21025954
1-(Tert-butoxycarbonyl)-2-methylaziridine-2-carboxylic acid
CID 21025959
(2S)-1-Boc-aziridine-2-carboxylic acid
CID 53482071

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid (CID 21025955) is 1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid is COC(=O)N1CC1(C)C(=O)O.
What is the InChIKey of 1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid?
The InChIKey is YPIWQWHWQNOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-6(4(8)9)3-7(6)5(10)11-2/h3H2,1-2H3,(H,8,9).
What are the key properties of 1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid?
1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid has a molecular weight of 159.14 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-2-methylaziridine-2-carboxylic acid is sourced from PubChem (CID 21025955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).