1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid

C31H35ClN2O5 — CID 89447679

About 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 89447679) has the molecular formula C31H35ClN2O5 and a molecular weight of 551.08 g/mol. Its IUPAC name is 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 89447679
• Molecular Formula: C31H35ClN2O5
• Molecular Weight: 551.08 g/mol
• Exact Mass: 550.22
• IUPAC Name: 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: C/C(N)=C(\NC(=O)OC(C)c1ccccc1Cl)C(=O)C12CCC(c3ccc(C4(C(=O)O)CC4)cc3)(CC1)CC2
• InChI: InChI=1S/C31H35ClN2O5/c1-19(33)25(34-28(38)39-20(2)23-5-3-4-6-24(23)32)26(35)30-14-11-29(12-15-30,13-16-30)21-7-9-22(10-8-21)31(17-18-31)27(36)37/h3-10,20H,11-18,33H2,1-2H3,(H,34,38)(H,36,37)/b25-19+
• InChIKey: HMFIEDBWRYNKIZ-NCELDCMTSA-N
• XLogP: 6.29
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.08
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid (CID 89447679) is 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid is C/C(N)=C(\NC(=O)OC(C)c1ccccc1Cl)C(=O)C12CCC(c3ccc(C4(C(=O)O)CC4)cc3)(CC1)CC2.

What is the InChIKey of 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is HMFIEDBWRYNKIZ-NCELDCMTSA-N. The full InChI is InChI=1S/C31H35ClN2O5/c1-19(33)25(34-28(38)39-20(2)23-5-3-4-6-24(23)32)26(35)30-14-11-29(12-15-30,13-16-30)21-7-9-22(10-8-21)31(17-18-31)27(36)37/h3-10,20H,11-18,33H2,1-2H3,(H,34,38)(H,36,37)/b25-19+.

What are the key properties of 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 551.08 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89447679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).