tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate

C17H25NO5 — CID 169468365

IUPACtert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
SMILESCOc1cc(C=CCNC(=O)OC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(19)18-9-7-8-12-10-13(20-4)15(22-6)14(11-12)21-5/h7-8,10-11H,9H2,1-6H3,(H,18,19)
InChIKeyRVORDPLAUJYKLS-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.25
Rot. Bonds6

About tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate (PubChem CID 169468365) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
PubChem CID169468365
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nametert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
SMILESCOc1cc(C=CCNC(=O)OC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(19)18-9-7-8-12-10-13(20-4)15(22-6)14(11-12)21-5/h7-8,10-11H,9H2,1-6H3,(H,18,19)
InChIKeyRVORDPLAUJYKLS-UHFFFAOYSA-N
XLogP3.25
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
tert-butyl N-[3-(3-amino-5-methoxyphenyl)prop-2-enyl]carbamate
CID 169467584
tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate
CID 169467394
tert-butyl N-[3-[3-fluoro-5-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467398
3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169468607
tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169468785
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169467818
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468751
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate (CID 169468365) is tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate is COc1cc(C=CCNC(=O)OC(C)(C)C)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate?
The InChIKey is RVORDPLAUJYKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2,3)23-16(19)18-9-7-8-12-10-13(20-4)15(22-6)14(11-12)21-5/h7-8,10-11H,9H2,1-6H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate has a molecular weight of 323.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).