tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate

C9H17NO3 — CID 91663889

IUPACtert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate
SMILESCC1C(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-6-7(11)5-10(6)8(12)13-9(2,3)4/h6-7,11H,5H2,1-4H3
InChIKeyOBLFUJCDADLZAJ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.99
Rot. Bonds

About tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate

tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate (PubChem CID 91663889) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate
PubChem CID91663889
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate
SMILESCC1C(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-6-7(11)5-10(6)8(12)13-9(2,3)4/h6-7,11H,5H2,1-4H3
InChIKeyOBLFUJCDADLZAJ-UHFFFAOYSA-N
XLogP0.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-hydroxyazetidine-1-carboxylate
CID 2756801
cis-tert-Butyl 2,4-bis(hydroxymethyl)azetidine-1-carboxylate
CID 24801409
Tert-butyl 4-(3-hydroxyazetidin-1-yl)piperidine-1-carboxylate
CID 50986422
tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 10511797
(R)-1-Boc-2-azetidinemethanol
CID 11074142
rac-tert-butyl (2R,4R)-2,4-bis(hydroxymethyl)azetidine-1-carboxylate
CID 24801564
Tert-butyl 2-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 71758129
Tert-butyl 2-(hydroxymethyl)-3,3-dimethylazetidine-1-carboxylate
CID 76058713
Tert-butyl 2-(hydroxymethyl)-3-methylazetidine-1-carboxylate
CID 76098000
Tert-butyl 3-(3-hydroxyazetidin-1-yl)pyrrolidine-1-carboxylate
CID 83843354
tert-butyl N-ethyl-N-(1-hydroxypropan-2-yl)carbamate
CID 123715401
Tert-butyl 3-hydroxy-2,2-dimethylazetidine-1-carboxylate
CID 131307254

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate (CID 91663889) is tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate is CC1C(O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate?
The InChIKey is OBLFUJCDADLZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6-7(11)5-10(6)8(12)13-9(2,3)4/h6-7,11H,5H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate?
tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate has a molecular weight of 187.24 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 91663889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).