tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate

C18H35NO2 — CID 11449371

IUPACtert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate
SMILESCCCCCC[C@@H]1[C@@H](CCCC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO2/c1-6-8-10-11-13-16-15(12-9-7-2)14-19(16)17(20)21-18(3,4)5/h15-16H,6-14H2,1-5H3/t15-,16+/m0/s1
InChIKeyNOFWDNABJIMGJL-JKSUJKDBSA-N
MW297.48 g/mol
LogP5.38
Rot. Bonds8

About tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate

tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate (PubChem CID 11449371) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate
PubChem CID11449371
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Nametert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate
SMILESCCCCCC[C@@H]1[C@@H](CCCC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO2/c1-6-8-10-11-13-16-15(12-9-7-2)14-19(16)17(20)21-18(3,4)5/h15-16H,6-14H2,1-5H3/t15-,16+/m0/s1
InChIKeyNOFWDNABJIMGJL-JKSUJKDBSA-N
XLogP5.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate (CID 11449371) is tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate is CCCCCC[C@@H]1[C@@H](CCCC)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate?
The InChIKey is NOFWDNABJIMGJL-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H35NO2/c1-6-8-10-11-13-16-15(12-9-7-2)14-19(16)17(20)21-18(3,4)5/h15-16H,6-14H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate?
tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate has a molecular weight of 297.48 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate is sourced from PubChem (CID 11449371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).