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

C9H17NO3 — CID 67425861

IUPACtert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)[C@@H](O)C1CCN1
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)7(11)6-4-5-10-6/h6-7,10-11H,4-5H2,1-3H3/t6?,7-/m0/s1
InChIKeySKCCDPSCKSMWKY-MLWJPKLSSA-N
MW187.24 g/mol
LogP0.05
Rot. Bonds2

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

tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate (PubChem CID 67425861) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate
PubChem CID67425861
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)[C@@H](O)C1CCN1
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)7(11)6-4-5-10-6/h6-7,10-11H,4-5H2,1-3H3/t6?,7-/m0/s1
InChIKeySKCCDPSCKSMWKY-MLWJPKLSSA-N
XLogP0.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-hydroxy-2-[(2R)-piperidin-2-yl]acetate
CID 86330307
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate
CID 10757659
tert-butyl N-[(1S,2S,3S)-1,2-dihydroxy-4-methyl-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 101346841
tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(6-ethenyl-3-pyridinyl)oxy]acetate
CID 70083410
tert-butyl (2S,4S)-4-hydroxypiperidine-2-carboxylate
CID 96845258
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate)
CID 175266908
[(1R,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium
CID 11372296
tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate
CID 67592521
[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
CID 7009962
tert-butyl 2-formyl-3-pyrrolidin-2-ylpropanoate
CID 23223865

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate?
The IUPAC name of tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate (CID 67425861) is tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate.
What is the SMILES notation for tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate?
The canonical SMILES for tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate is CC(C)(C)OC(=O)[C@@H](O)C1CCN1.
What is the InChIKey of tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate?
The InChIKey is SKCCDPSCKSMWKY-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)7(11)6-4-5-10-6/h6-7,10-11H,4-5H2,1-3H3/t6?,7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate?
tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate has a molecular weight of 187.24 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 67425861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).