tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate

C9H17NO3 — CID 174369610

IUPACtert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)[C@H](O)N1CCC1
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)7(11)10-5-4-6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyXNCDRPPMHZARAL-ZETCQYMHSA-N
MW187.24 g/mol
LogP0.35
Rot. Bonds2

About tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate

tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate (PubChem CID 174369610) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate
PubChem CID174369610
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)[C@H](O)N1CCC1
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)7(11)10-5-4-6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyXNCDRPPMHZARAL-ZETCQYMHSA-N
XLogP0.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate
CID 70429777
tert-butyl 2-(1,4-oxazepan-4-yl)propanoate
CID 64687533
tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate
CID 65438547
tert-butyl 2-(2,2-dimethylpyrrolidin-1-yl)propanoate
CID 64688779
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl 2-phenyl-2-piperidin-1-ylacetate;hydrochloride
CID 117066829
tert-butyl 3-oxo-3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 70409759
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] piperidine-1-carboxylate
CID 91068339
tert-butyl N-[(1R)-2-fluoro-1-pyrrolidin-1-ylethyl]carbamate
CID 139781998
tert-butyl 2-[4-(methylcarbamoyl)piperidin-1-yl]propanoate
CID 64687530

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate?
The IUPAC name of tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate (CID 174369610) is tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate.
What is the SMILES notation for tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate?
The canonical SMILES for tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate is CC(C)(C)OC(=O)[C@H](O)N1CCC1.
What is the InChIKey of tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate?
The InChIKey is XNCDRPPMHZARAL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)7(11)10-5-4-6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate?
tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate has a molecular weight of 187.24 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate is sourced from PubChem (CID 174369610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).