tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate

C12H23NO3 — CID 69385577

IUPACtert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCCO)C1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-8-10(9-13)6-4-5-7-14/h10,14H,4-9H2,1-3H3
InChIKeyBIIGFSPPGLTVPP-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.02
Rot. Bonds4

About tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate

tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate (PubChem CID 69385577) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate
PubChem CID69385577
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCCO)C1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-8-10(9-13)6-4-5-7-14/h10,14H,4-9H2,1-3H3
InChIKeyBIIGFSPPGLTVPP-UHFFFAOYSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 6-(hydroxymethyl)-2-azaspiro(3.3)heptane-2-carboxylate
CID 72207742
tert-Butyl 4-(3-hydroxypropyl)tetrahydro-1(2h)-pyridinecarboxylate
CID 2800739
tert-Butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate
CID 19034078
tert-Butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate
CID 22594530
Tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 68759266
tert-Butyl 5-hydroxy-2-azaspiro[3.4]octane-2-carboxylate
CID 105484709
1-Azaspiro[3.3]heptane-1-carboxylic acid, 6-(hydroxymethyl)-, 1,1-dimethylethyl ester
CID 118997501
Tert-butyl 5-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 122236573
Tert-butyl 3-(2-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 155971311
Tert-butyl 3-(2-fluoro-3-hydroxypropyl)azetidine-1-carboxylate
CID 122239983
Tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate
CID 122239988
tert-butyl 3-[(2R)-2-fluoro-3-hydroxypropyl]azetidine-1-carboxylate
CID 129563012

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate (CID 69385577) is tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCCO)C1.
What is the InChIKey of tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate?
The InChIKey is BIIGFSPPGLTVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-8-10(9-13)6-4-5-7-14/h10,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate?
tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-hydroxybutyl)azetidine-1-carboxylate is sourced from PubChem (CID 69385577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).