tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate

C15H23NO3 — CID 143466703

IUPACtert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1=CCCC=C1)[C@H]1CO1
InChIInChI=1S/C15H23NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h5,7-8,12-13H,4,6,9-10H2,1-3H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyBVVMQQNXNFAJFY-QWHCGFSZSA-N
MW265.35 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate (PubChem CID 143466703) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
PubChem CID143466703
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nametert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1=CCCC=C1)[C@H]1CO1
InChIInChI=1S/C15H23NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h5,7-8,12-13H,4,6,9-10H2,1-3H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyBVVMQQNXNFAJFY-QWHCGFSZSA-N
XLogP2.94
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate
CID 163776497
tert-butyl N-(6-ethenyl-3-hydroxyoct-6-en-4-yl)carbamate
CID 90830205
propan-2-yl N-[1-(oxiran-2-yl)-3-prop-1-enylhexa-3,5-dienyl]carbamate
CID 90947602
tert-butyl N-(1-hydroxy-5-methylocta-5,7-dien-3-yl)carbamate
CID 123143807
tert-butyl N-(1-cyclohexa-1,3-dien-1-yl-2-hydroxyethyl)carbamate
CID 123328273
oxolan-3-yl N-[(3Z)-3-ethenyl-1-[(2S)-oxiran-2-yl]hexa-3,5-dienyl]carbamate
CID 141885464
4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3-oxazolidin-2-one
CID 142132034
tert-butyl N-[(4Z)-3-methylidene-1-(oxiran-2-yl)hepta-4,6-dienyl]carbamate
CID 142241818
[3-[5-(Cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium
CID 163857682
tert-butyl N-[(1S)-2-cyclohexa-2,4-dien-1-yl-1-(oxiren-2-yl)ethyl]carbamate
CID 164123687
[(2R)-3-cyclohexa-1,5-dien-1-yl-2-(methylamino)propyl] carbamate
CID 176662426
tert-butyl N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]but-2-enyl]carbamate
CID 11831161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate (CID 143466703) is tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1=CCCC=C1)[C@H]1CO1.
What is the InChIKey of tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The InChIKey is BVVMQQNXNFAJFY-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h5,7-8,12-13H,4,6,9-10H2,1-3H3,(H,16,17)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate has a molecular weight of 265.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate is sourced from PubChem (CID 143466703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).