tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate

C23H28N2O5 — CID 142884369

IUPACtert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC=O.COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C12H16N2O3.C11H12O2/c1-12(2,3)17-11(16)14-10-7-5-4-6-9(10)13-8-15;1-9-3-5-10(6-4-9)7-8-11(12)13-2/h4-8H,1-3H3,(H,13,15)(H,14,16);3-8H,1-2H3/b;8-7+
InChIKeyPHYXSJSYPBGWJI-ILHSMLOTSA-N
MW412.49 g/mol
LogP4.78
Rot. Bonds5

About tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate

tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 142884369) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID142884369
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nametert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC=O.COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C12H16N2O3.C11H12O2/c1-12(2,3)17-11(16)14-10-7-5-4-6-9(10)13-8-15;1-9-3-5-10(6-4-9)7-8-11(12)13-2/h4-8H,1-3H3,(H,13,15)(H,14,16);3-8H,1-2H3/b;8-7+
InChIKeyPHYXSJSYPBGWJI-ILHSMLOTSA-N
XLogP4.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate
CID 154704341
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl N-[2-(prop-1-enylamino)phenyl]carbamate
CID 150343828
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
CID 141366675
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate
CID 86602774
tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 141270823
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate
CID 123957503

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate (CID 142884369) is tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate is CC(C)(C)OC(=O)Nc1ccccc1NC=O.COC(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is PHYXSJSYPBGWJI-ILHSMLOTSA-N. The full InChI is InChI=1S/C12H16N2O3.C11H12O2/c1-12(2,3)17-11(16)14-10-7-5-4-6-9(10)13-8-15;1-9-3-5-10(6-4-9)7-8-11(12)13-2/h4-8H,1-3H3,(H,13,15)(H,14,16);3-8H,1-2H3/b;8-7+.
What are the key properties of tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate?
tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 412.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 142884369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).