tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate

C16H25NO3 — CID 11737550

IUPACtert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate
SMILESCC(=O)/C=C/N(CC1=CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-13(18)10-11-17(15(19)20-16(2,3)4)12-14-8-6-5-7-9-14/h8,10-11H,5-7,9,12H2,1-4H3/b11-10+
InChIKeyKLTMYNNVFBKQQX-ZHACJKMWSA-N
MW279.38 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate

tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate (PubChem CID 11737550) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate
PubChem CID11737550
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate
SMILESCC(=O)/C=C/N(CC1=CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-13(18)10-11-17(15(19)20-16(2,3)4)12-14-8-6-5-7-9-14/h8,10-11H,5-7,9,12H2,1-4H3/b11-10+
InChIKeyKLTMYNNVFBKQQX-ZHACJKMWSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate
CID 11356552
tert-butyl N-[3-(cyclopenten-1-yl)-2-oxopropyl]-N-methylcarbamate
CID 165471310
tert-butyl N-[2-[2-(cyclohexen-1-yl)ethylamino]ethyl]carbamate
CID 112688701
2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174886169
tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate
CID 163455770
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
[cyclohexen-1-ylmethyl(pent-4-enoyl)amino] acetate
CID 13128380
methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate
CID 101189531
tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate
CID 165179795
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate
CID 175318372
tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate
CID 10775467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate?
The IUPAC name of tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate (CID 11737550) is tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate?
The canonical SMILES for tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate is CC(=O)/C=C/N(CC1=CCCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate?
The InChIKey is KLTMYNNVFBKQQX-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13(18)10-11-17(15(19)20-16(2,3)4)12-14-8-6-5-7-9-14/h8,10-11H,5-7,9,12H2,1-4H3/b11-10+.
What are the key properties of tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate?
tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate has a molecular weight of 279.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate is sourced from PubChem (CID 11737550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).