butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate

C14H24N2O2 — CID 175936320

IUPACbutyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
SMILESCCCCOC(=O)N1[C@@H]2CC[C@H]1CC1(CNC1)C2
InChIInChI=1S/C14H24N2O2/c1-2-3-6-18-13(17)16-11-4-5-12(16)8-14(7-11)9-15-10-14/h11-12,15H,2-10H2,1H3/t11-,12+
InChIKeyOMGVVPOGPWUXAE-TXEJJXNPSA-N
MW252.36 g/mol
LogP2.14
Rot. Bonds3

About butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate

butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate (PubChem CID 175936320) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate.

Molecular Properties

Compound Namebutyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
PubChem CID175936320
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Namebutyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
SMILESCCCCOC(=O)N1[C@@H]2CC[C@H]1CC1(CNC1)C2
InChIInChI=1S/C14H24N2O2/c1-2-3-6-18-13(17)16-11-4-5-12(16)8-14(7-11)9-15-10-14/h11-12,15H,2-10H2,1H3/t11-,12+
InChIKeyOMGVVPOGPWUXAE-TXEJJXNPSA-N
XLogP2.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-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 (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175819768
butyl 3-methylazetidine-3-carboxylate
CID 174909685
butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175970553
butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 155046958
butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175737016
butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166549793
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl aziridine-1-carboxylate
CID 12641
propyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598948
2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158026651
8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 67516294
butyl 1,7-diazaspiro[3.4]octane-1-carboxylate
CID 150998309

Frequently Asked Questions

What is the IUPAC name of butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate?
The IUPAC name of butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate (CID 175936320) is butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate.
What is the SMILES notation for butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate?
The canonical SMILES for butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate is CCCCOC(=O)N1[C@@H]2CC[C@H]1CC1(CNC1)C2.
What is the InChIKey of butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate?
The InChIKey is OMGVVPOGPWUXAE-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-2-3-6-18-13(17)16-11-4-5-12(16)8-14(7-11)9-15-10-14/h11-12,15H,2-10H2,1H3/t11-,12+.
What are the key properties of butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate?
butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate is sourced from PubChem (CID 175936320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).