tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate

C27H33N3O4 — CID 55700357

About tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate

tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate (PubChem CID 55700357) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate
• PubChem CID: 55700357
• Molecular Formula: C27H33N3O4
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.25
• IUPAC Name: tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate
• SMILES: CCN(Cc1ccccc1NC(=O)C=Cc1ccc(N2CCCC2=O)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H33N3O4/c1-5-29(26(33)34-27(2,3)4)19-21-9-6-7-10-23(21)28-24(31)17-14-20-12-15-22(16-13-20)30-18-8-11-25(30)32/h6-7,9-10,12-17H,5,8,11,18-19H2,1-4H3,(H,28,31)
• InChIKey: AUSPVAXNRNTLOB-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate (CID 55700357) is tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate is CCN(Cc1ccccc1NC(=O)C=Cc1ccc(N2CCCC2=O)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate?

The InChIKey is AUSPVAXNRNTLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-5-29(26(33)34-27(2,3)4)19-21-9-6-7-10-23(21)28-24(31)17-14-20-12-15-22(16-13-20)30-18-8-11-25(30)32/h6-7,9-10,12-17H,5,8,11,18-19H2,1-4H3,(H,28,31).

What are the key properties of tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate?

tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 55700357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).