butyl aziridine-1-carboxylate

C7H13NO2 — CID 12641

IUPACbutyl aziridine-1-carboxylate
SMILESCCCCOC(=O)N1CC1
InChIInChI=1S/C7H13NO2/c1-2-3-6-10-7(9)8-4-5-8/h2-6H2,1H3
InChIKeyHRCNGTBLBDTIMR-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.24
Rot. Bonds3

About butyl aziridine-1-carboxylate

butyl aziridine-1-carboxylate (PubChem CID 12641) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is butyl aziridine-1-carboxylate.

Molecular Properties

Compound Namebutyl aziridine-1-carboxylate
PubChem CID12641
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namebutyl aziridine-1-carboxylate
SMILESCCCCOC(=O)N1CC1
InChIInChI=1S/C7H13NO2/c1-2-3-6-10-7(9)8-4-5-8/h2-6H2,1H3
InChIKeyHRCNGTBLBDTIMR-UHFFFAOYSA-N
XLogP1.24
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl aziridine-1-carboxylate 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

butyl 4-(2-methoxyacetyl)piperazine-1-carboxylate
CID 108569961
butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate
CID 66713226
butyl 4-(2-oxoethyl)piperazine-1-carboxylate
CID 142734941
butyl 4-(morpholine-4-carbonyl)piperazine-1-carboxylate
CID 67764639
butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate
CID 66713008
butyl 4-(2-aminobutanoyl)piperazine-1-carboxylate
CID 66713009
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate
CID 11615958
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium
CID 135425322

Frequently Asked Questions

What is the IUPAC name of butyl aziridine-1-carboxylate?
The IUPAC name of butyl aziridine-1-carboxylate (CID 12641) is butyl aziridine-1-carboxylate.
What is the SMILES notation for butyl aziridine-1-carboxylate?
The canonical SMILES for butyl aziridine-1-carboxylate is CCCCOC(=O)N1CC1.
What is the InChIKey of butyl aziridine-1-carboxylate?
The InChIKey is HRCNGTBLBDTIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-3-6-10-7(9)8-4-5-8/h2-6H2,1H3.
What are the key properties of butyl aziridine-1-carboxylate?
butyl aziridine-1-carboxylate has a molecular weight of 143.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl aziridine-1-carboxylate is sourced from PubChem (CID 12641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).