tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate

C18H24N2O4 — CID 155448440

IUPACtert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate
SMILESCC(C)c1cccc(/C=C/C(=O)OC(C)(C)C)c1NC(=O)NC=O
InChIInChI=1S/C18H24N2O4/c1-12(2)14-8-6-7-13(16(14)20-17(23)19-11-21)9-10-15(22)24-18(3,4)5/h6-12H,1-5H3,(H2,19,20,21,23)/b10-9+
InChIKeyHGJRAAJZZRVOIZ-MDZDMXLPSA-N
MW332.40 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate

tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate (PubChem CID 155448440) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate
PubChem CID155448440
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate
SMILESCC(C)c1cccc(/C=C/C(=O)OC(C)(C)C)c1NC(=O)NC=O
InChIInChI=1S/C18H24N2O4/c1-12(2)14-8-6-7-13(16(14)20-17(23)19-11-21)9-10-15(22)24-18(3,4)5/h6-12H,1-5H3,(H2,19,20,21,23)/b10-9+
InChIKeyHGJRAAJZZRVOIZ-MDZDMXLPSA-N
XLogP3.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate (CID 155448440) is tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate is CC(C)c1cccc(/C=C/C(=O)OC(C)(C)C)c1NC(=O)NC=O.
What is the InChIKey of tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate?
The InChIKey is HGJRAAJZZRVOIZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(2)14-8-6-7-13(16(14)20-17(23)19-11-21)9-10-15(22)24-18(3,4)5/h6-12H,1-5H3,(H2,19,20,21,23)/b10-9+.
What are the key properties of tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate?
tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate has a molecular weight of 332.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[2-(formylcarbamoylamino)-3-propan-2-ylphenyl]prop-2-enoate is sourced from PubChem (CID 155448440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).