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

C14H23NO3 — CID 45101554

IUPACtert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CC[C@H]([C@H]1CO1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-6-8-11(12-10-17-12)15(9-7-2)13(16)18-14(3,4)5/h6-7,11-12H,1-2,8-10H2,3-5H3/t11-,12-/m1/s1
InChIKeyONKMTQMMZMKVKV-VXGBXAGGSA-N
MW253.34 g/mol
LogP2.75
Rot. Bonds6

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

tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate (PubChem CID 45101554) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate
PubChem CID45101554
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CC[C@H]([C@H]1CO1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-6-8-11(12-10-17-12)15(9-7-2)13(16)18-14(3,4)5/h6-7,11-12H,1-2,8-10H2,3-5H3/t11-,12-/m1/s1
InChIKeyONKMTQMMZMKVKV-VXGBXAGGSA-N
XLogP2.75
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
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

tert-butyl N-[(2S,3R)-1,2-dihydroxyhex-5-en-3-yl]-N-prop-2-enylcarbamate
CID 45101552
tert-butyl N-[(2R,3R)-1,2-dihydroxyhex-5-en-3-yl]-N-prop-2-enylcarbamate
CID 56958275
Tert-butyl(4s,5s)-4-allyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 58297727
Tert-butyl 5-prop-2-enyl-1,4-oxazepane-4-carboxylate
CID 68190039
tert-butyl N-(oxiran-2-ylmethyl)-N-prop-2-enylcarbamate
CID 167424527
Tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate
CID 172514381
tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10922635
tert-butyl N-[(2S,3S)-1,2-dihydroxyhex-5-en-3-yl]-N-prop-2-enylcarbamate
CID 11437184
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]but-3-enyl]carbamate
CID 44238289
tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate
CID 71512781
tert-butyl N-[1-(oxiran-2-yl)but-3-en-1-yl]carbamate
CID 74961138

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate (CID 45101554) is tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate is C=CC[C@H]([C@H]1CO1)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The InChIKey is ONKMTQMMZMKVKV-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H23NO3/c1-6-8-11(12-10-17-12)15(9-7-2)13(16)18-14(3,4)5/h6-7,11-12H,1-2,8-10H2,3-5H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate?
tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate has a molecular weight of 253.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 45101554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).