tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate

C12H21NO3 — CID 11831161

IUPACtert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate
SMILESCC(C)=C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CO1
InChIInChI=1S/C12H21NO3/c1-8(2)6-9(10-7-15-10)13-11(14)16-12(3,4)5/h6,9-10H,7H2,1-5H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyIQBJMQYLHSMINX-UWVGGRQHSA-N
MW227.30 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate

tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate (PubChem CID 11831161) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate
PubChem CID11831161
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate
SMILESCC(C)=C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CO1
InChIInChI=1S/C12H21NO3/c1-8(2)6-9(10-7-15-10)13-11(14)16-12(3,4)5/h6,9-10H,7H2,1-5H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyIQBJMQYLHSMINX-UWVGGRQHSA-N
XLogP2.24
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl N-(4-methoxy-2-methylpent-1-en-3-yl)carbamate
CID 88873537
propan-2-yl N-[1-(oxiran-2-yl)-3-prop-1-enylhexa-3,5-dienyl]carbamate
CID 90947602
tert-butyl N-[(2R,3S)-2-hydroxy-5-methylhex-4-en-3-yl]carbamate
CID 141072802
tert-butyl N-[(4Z)-3-methylidene-1-(oxiran-2-yl)hepta-4,6-dienyl]carbamate
CID 142241818
tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 143466703
tert-butyl N-[(3E)-1-methoxy-3-methylhexa-3,5-dien-2-yl]carbamate
CID 169603414
tert-butyl N-[(Z,2S)-1-methoxypent-3-en-2-yl]carbamate
CID 170029458
tert-butyl N-[(1S)-1-(cyclopropen-1-yl)-2-methoxyethyl]carbamate
CID 174196233
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]prop-2-enyl]carbamate
CID 44238287
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]but-3-enyl]carbamate
CID 44238289

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate (CID 11831161) is tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate is CC(C)=C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CO1.
What is the InChIKey of tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate?
The InChIKey is IQBJMQYLHSMINX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)6-9(10-7-15-10)13-11(14)16-12(3,4)5/h6,9-10H,7H2,1-5H3,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate?
tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate is sourced from PubChem (CID 11831161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).