tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate

C10H19NO5 — CID 102114974

IUPACtert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@H]1O[C@H]1CO
InChIInChI=1S/C10H19NO5/c1-10(2,3)16-9(14)11-6(4-12)8-7(5-13)15-8/h6-8,12-13H,4-5H2,1-3H3,(H,11,14)/t6-,7-,8+/m0/s1
InChIKeyNJPCCDWJDVDMIZ-BIIVOSGPSA-N
MW233.26 g/mol
LogP-0.37
Rot. Bonds4

About tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate (PubChem CID 102114974) has the molecular formula C10H19NO5 and a molecular weight of 233.26 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate
PubChem CID102114974
Molecular FormulaC10H19NO5
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Nametert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@H]1O[C@H]1CO
InChIInChI=1S/C10H19NO5/c1-10(2,3)16-9(14)11-6(4-12)8-7(5-13)15-8/h6-8,12-13H,4-5H2,1-3H3,(H,11,14)/t6-,7-,8+/m0/s1
InChIKeyNJPCCDWJDVDMIZ-BIIVOSGPSA-N
XLogP-0.37
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 135037392
tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate
CID 167434773
tert-butyl N-[1-(azetidin-3-yl)-2-hydroxyethyl]carbamate
CID 135392522
tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate
CID 170585101
methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate
CID 11043943
methyl 2-[(2R,3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]acetate
CID 15195007
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
tert-butyl N-[1-[[1-[3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546657
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
tert-butyl N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59779990
tert-butyl N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59854312

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate (CID 102114974) is tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)[C@H]1O[C@H]1CO.
What is the InChIKey of tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate?
The InChIKey is NJPCCDWJDVDMIZ-BIIVOSGPSA-N. The full InChI is InChI=1S/C10H19NO5/c1-10(2,3)16-9(14)11-6(4-12)8-7(5-13)15-8/h6-8,12-13H,4-5H2,1-3H3,(H,11,14)/t6-,7-,8+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate has a molecular weight of 233.26 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate is sourced from PubChem (CID 102114974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).