butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate

C10H17NO2 — CID 175737016

IUPACbutyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCCCOC(=O)N1CC2CC1C2
InChIInChI=1S/C10H17NO2/c1-2-3-4-13-10(12)11-7-8-5-9(11)6-8/h8-9H,2-7H2,1H3
InChIKeyGPPZXOVGLNURIB-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.02
Rot. Bonds3

About butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate

butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 175737016) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebutyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID175737016
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namebutyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCCCOC(=O)N1CC2CC1C2
InChIInChI=1S/C10H17NO2/c1-2-3-4-13-10(12)11-7-8-5-9(11)6-8/h8-9H,2-7H2,1H3
InChIKeyGPPZXOVGLNURIB-UHFFFAOYSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate
CID 90807761
butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175884225
butyl 5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 154684272
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 94984333
butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
CID 94984334
butyl (2R)-2-methylpiperazine-1-carboxylate
CID 70918230
(2R)-1-butoxycarbonylazetidine-2-carboxylic acid
CID 69461964
butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175819768
butyl aziridine-1-carboxylate
CID 12641
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
CID 175936320

Frequently Asked Questions

What is the IUPAC name of butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 175737016) is butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate is CCCCOC(=O)N1CC2CC1C2.
What is the InChIKey of butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is GPPZXOVGLNURIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-3-4-13-10(12)11-7-8-5-9(11)6-8/h8-9H,2-7H2,1H3.
What are the key properties of butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate?
butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 175737016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).