tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate

C17H23NO3 — CID 169467804

IUPACtert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate
SMILESCCC(=O)c1cccc(C=CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO3/c1-5-15(19)14-10-6-8-13(12-14)9-7-11-18-16(20)21-17(2,3)4/h6-10,12H,5,11H2,1-4H3,(H,18,20)
InChIKeyZYCKCXNEDSMBRH-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate (PubChem CID 169467804) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate
PubChem CID169467804
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate
SMILESCCC(=O)c1cccc(C=CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO3/c1-5-15(19)14-10-6-8-13(12-14)9-7-11-18-16(20)21-17(2,3)4/h6-10,12H,5,11H2,1-4H3,(H,18,20)
InChIKeyZYCKCXNEDSMBRH-UHFFFAOYSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
CID 169468041
tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
CID 169467521
3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169468607
tert-butyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 169468204
tert-butyl N-[3-(3-acetamidoprop-1-enyl)phenyl]carbamate
CID 169466624
tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate
CID 171809365
tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one
CID 170497739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate (CID 169467804) is tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate is CCC(=O)c1cccc(C=CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate?
The InChIKey is ZYCKCXNEDSMBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-15(19)14-10-6-8-13(12-14)9-7-11-18-16(20)21-17(2,3)4/h6-10,12H,5,11H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169467804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).