tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane

C15H31NO3 — CID 174865943

IUPACtert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
SMILESCC(C)(C)OC(=O)N1CC(CO)C1.CCCC(C)C
InChIInChI=1S/C9H17NO3.C6H14/c1-9(2,3)13-8(12)10-4-7(5-10)6-11;1-4-5-6(2)3/h7,11H,4-6H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyOXYVXODVZQUPRX-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane

tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane (PubChem CID 174865943) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
PubChem CID174865943
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Nametert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
SMILESCC(C)(C)OC(=O)N1CC(CO)C1.CCCC(C)C
InChIInChI=1S/C9H17NO3.C6H14/c1-9(2,3)13-8(12)10-4-7(5-10)6-11;1-4-5-6(2)3/h7,11H,4-6H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyOXYVXODVZQUPRX-UHFFFAOYSA-N
XLogP3.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 166756850
tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 170075586
tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 68759266
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl 3-[(2R)-2-amino-3-hydroxypropyl]azetidine-1-carboxylate
CID 166149628
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(heptan-4-ylamino)azetidine-1-carboxylate
CID 107241913
tert-butyl 3-ethyl-5-(3-methylbutylamino)piperidine-1-carboxylate
CID 83995714
tert-butyl 3-(isocyanomethyl)azetidine-1-carboxylate
CID 83484764
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630
tert-butyl 3-[(2R)-1-ethoxy-1-oxopropan-2-yl]azetidine-1-carboxylate
CID 97300225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane?
The IUPAC name of tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane (CID 174865943) is tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane is CC(C)(C)OC(=O)N1CC(CO)C1.CCCC(C)C.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane?
The InChIKey is OXYVXODVZQUPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.C6H14/c1-9(2,3)13-8(12)10-4-7(5-10)6-11;1-4-5-6(2)3/h7,11H,4-6H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane?
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane has a molecular weight of 273.42 g/mol, XLogP of 3.29, 3 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;2-methylpentane is sourced from PubChem (CID 174865943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).