tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate

C8H15NO4 — CID 167434773

IUPACtert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1OC1CO
InChIInChI=1S/C8H15NO4/c1-8(2,3)13-7(11)9-6-5(4-10)12-6/h5-6,10H,4H2,1-3H3,(H,9,11)
InChIKeyYEAAGPXQHXFXJI-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.23
Rot. Bonds2

About tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate

tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate (PubChem CID 167434773) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate
PubChem CID167434773
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Nametert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1OC1CO
InChIInChI=1S/C8H15NO4/c1-8(2,3)13-7(11)9-6-5(4-10)12-6/h5-6,10H,4H2,1-3H3,(H,9,11)
InChIKeyYEAAGPXQHXFXJI-UHFFFAOYSA-N
XLogP0.23
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate
CID 24774076
tert-butyl N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59854312
tert-butyl N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59779990
tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate
CID 102114974
2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid
CID 57178383
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[4-(1,3-dihydroxypropan-2-yl)cyclohexyl]carbamate
CID 176824150
tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate
CID 79113499
tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate
CID 134289716
tert-butyl N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]carbamate
CID 83823767

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate (CID 167434773) is tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate is CC(C)(C)OC(=O)NC1OC1CO.
What is the InChIKey of tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate?
The InChIKey is YEAAGPXQHXFXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-8(2,3)13-7(11)9-6-5(4-10)12-6/h5-6,10H,4H2,1-3H3,(H,9,11).
What are the key properties of tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate?
tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate has a molecular weight of 189.21 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate is sourced from PubChem (CID 167434773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).