ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate

C9H15N3O2 — CID 11435544

IUPACethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CN=[N+]=[N-])CC1(C)C
InChIInChI=1S/C9H15N3O2/c1-4-14-7(13)9(6-11-12-10)5-8(9,2)3/h4-6H2,1-3H3
InChIKeyPGQJJPQJXCONQQ-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.28
Rot. Bonds4

About ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate

ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 11435544) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID11435544
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CN=[N+]=[N-])CC1(C)C
InChIInChI=1S/C9H15N3O2/c1-4-14-7(13)9(6-11-12-10)5-8(9,2)3/h4-6H2,1-3H3
InChIKeyPGQJJPQJXCONQQ-UHFFFAOYSA-N
XLogP2.28
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-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

ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999252
ethyl 4-azidopiperidine-4-carboxylate
CID 150250309
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
methyl 1-(azidomethyl)cyclopropane-1-carboxylate
CID 129243283
1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate
CID 71406242
ethyl 4-(2-azidoethyl)piperazine-1-carboxylate
CID 107877648
ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate
CID 66189933
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl 1-(2-azidoethylamino)-4-ethylcyclohexane-1-carboxylate
CID 66191221
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate
CID 66190834
ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
CID 66190432

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 11435544) is ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C1(CN=[N+]=[N-])CC1(C)C.
What is the InChIKey of ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PGQJJPQJXCONQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-4-14-7(13)9(6-11-12-10)5-8(9,2)3/h4-6H2,1-3H3.
What are the key properties of ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(azidomethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 11435544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).