tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate

C24H42N2O8 — CID 139074129

IUPACtert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate
SMILESCC(C)C[C@]1(NC(=O)OC(C)(C)C)COC1=O.CC(C)C[C@]1(NC(=O)OC(C)(C)C)COC1=O
InChIInChI=1S/2C12H21NO4/c2*1-8(2)6-12(7-16-9(12)14)13-10(15)17-11(3,4)5/h2*8H,6-7H2,1-5H3,(H,13,15)/t2*12-/m00/s1
InChIKeyVFGLGLOCANKRFJ-ILSZIBLNSA-N
MW486.61 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate

tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate (PubChem CID 139074129) has the molecular formula C24H42N2O8 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate
PubChem CID139074129
Molecular FormulaC24H42N2O8
Molecular Weight486.61 g/mol
Exact Mass486.29
IUPAC Nametert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate
SMILESCC(C)C[C@]1(NC(=O)OC(C)(C)C)COC1=O.CC(C)C[C@]1(NC(=O)OC(C)(C)C)COC1=O
InChIInChI=1S/2C12H21NO4/c2*1-8(2)6-12(7-16-9(12)14)13-10(15)17-11(3,4)5/h2*8H,6-7H2,1-5H3,(H,13,15)/t2*12-/m00/s1
InChIKeyVFGLGLOCANKRFJ-ILSZIBLNSA-N
XLogP3.71
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

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CID 59743771
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CID 10498558
tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate
CID 24751815
tert-butyl N-(2-oxo-3-oxabicyclo[3.1.0]hexan-1-yl)carbamate
CID 14682639
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
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tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
CID 67416997
6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid
CID 130559641
tert-butyl N-(5-hydroxy-3-oxabicyclo[3.1.1]heptan-1-yl)carbamate
CID 163301402
tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
CID 102167651
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoic acid
CID 164663917
tert-butyl N-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamate
CID 155957698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate (CID 139074129) is tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate is CC(C)C[C@]1(NC(=O)OC(C)(C)C)COC1=O.CC(C)C[C@]1(NC(=O)OC(C)(C)C)COC1=O.
What is the InChIKey of tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate?
The InChIKey is VFGLGLOCANKRFJ-ILSZIBLNSA-N. The full InChI is InChI=1S/2C12H21NO4/c2*1-8(2)6-12(7-16-9(12)14)13-10(15)17-11(3,4)5/h2*8H,6-7H2,1-5H3,(H,13,15)/t2*12-/m00/s1.
What are the key properties of tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate?
tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate has a molecular weight of 486.61 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 139074129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).