butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate

C12H19NO3 — CID 150038372

IUPACbutyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCOC(=O)N1CC2CCC(C1)C2=O
InChIInChI=1S/C12H19NO3/c1-2-3-6-16-12(15)13-7-9-4-5-10(8-13)11(9)14/h9-10H,2-8H2,1H3
InChIKeyDITCOOXQSVTHCI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds3

About butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate

butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 150038372) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namebutyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID150038372
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namebutyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCOC(=O)N1CC2CCC(C1)C2=O
InChIInChI=1S/C12H19NO3/c1-2-3-6-16-12(15)13-7-9-4-5-10(8-13)11(9)14/h9-10H,2-8H2,1H3
InChIKeyDITCOOXQSVTHCI-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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butyl 3-ethynylazetidine-1-carboxylate
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butyl 3-carboxyoxyazetidine-1-carboxylate
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butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
butyl 3-(methylamino)piperidine-1-carboxylate
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butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-oxoazepane-1-carboxylate
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CID 88566510
CID 88566510
butyl 3-piperidin-3-yloxyazetidine-1-carboxylate
CID 175720147

Frequently Asked Questions

What is the IUPAC name of butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 150038372) is butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate is CCCCOC(=O)N1CC2CCC(C1)C2=O.
What is the InChIKey of butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is DITCOOXQSVTHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-6-16-12(15)13-7-9-4-5-10(8-13)11(9)14/h9-10H,2-8H2,1H3.
What are the key properties of butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate?
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 150038372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).