tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate

C9H17NO3 — CID 10583745

IUPACtert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)C1
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-4-7(5-10)6-11/h7,11H,4-6H2,1-3H3
InChIKeyHXRDRJKAEYHOBB-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds1

About tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate

tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 10583745) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID10583745
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)C1
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-4-7(5-10)6-11/h7,11H,4-6H2,1-3H3
InChIKeyHXRDRJKAEYHOBB-UHFFFAOYSA-N
XLogP0.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate (CID 10583745) is tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CO)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is HXRDRJKAEYHOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-4-7(5-10)6-11/h7,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 10583745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).