tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate

C9H17NO4 — CID 24774076

IUPACtert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CO[C@@H]1CO
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(12)10-6-5-13-7(6)4-11/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t6-,7+/m0/s1
InChIKeyAEIVOTLOANDCEL-NKWVEPMBSA-N
MW203.24 g/mol
LogP0.27
Rot. Bonds2

About tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate

tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate (PubChem CID 24774076) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate
PubChem CID24774076
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nametert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CO[C@@H]1CO
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(12)10-6-5-13-7(6)4-11/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t6-,7+/m0/s1
InChIKeyAEIVOTLOANDCEL-NKWVEPMBSA-N
XLogP0.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R,5R)-2-ethyl-3-oxabicyclo[4.1.0]heptan-5-yl]carbamate
CID 170391492
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate
CID 167434773
tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate
CID 170391498
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
CID 131121227
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
tert-butyl N-(2-methyloxan-4-yl)carbamate
CID 103887643
tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate
CID 87128955
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylic acid
CID 175446818

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate (CID 24774076) is tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CO[C@@H]1CO.
What is the InChIKey of tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate?
The InChIKey is AEIVOTLOANDCEL-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2,3)14-8(12)10-6-5-13-7(6)4-11/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t6-,7+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate?
tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate has a molecular weight of 203.24 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate is sourced from PubChem (CID 24774076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).