(E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid

C30H30N2O5 — CID 175166592

About (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid

(E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid (PubChem CID 175166592) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid
• PubChem CID: 175166592
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid
• SMILES: O=C(O)/C=C/Oc1cccc(CN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)c1
• InChI: InChI=1S/C30H30N2O5/c33-29(34)13-14-36-25-10-6-7-21(15-25)18-32-19-23-16-26(17-24(23)20-32)37-30(35)31-28-12-5-4-11-27(28)22-8-2-1-3-9-22/h1-15,23-24,26H,16-20H2,(H,31,35)(H,33,34)/b14-13+/t23-,24+,26?
• InChIKey: ALKIJBPSKPWPJU-SDBVBPSHSA-N
• XLogP: 5.79
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid (CID 175166592) is (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid is O=C(O)/C=C/Oc1cccc(CN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)c1.

What is the InChIKey of (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid?

The InChIKey is ALKIJBPSKPWPJU-SDBVBPSHSA-N. The full InChI is InChI=1S/C30H30N2O5/c33-29(34)13-14-36-25-10-6-7-21(15-25)18-32-19-23-16-26(17-24(23)20-32)37-30(35)31-28-12-5-4-11-27(28)22-8-2-1-3-9-22/h1-15,23-24,26H,16-20H2,(H,31,35)(H,33,34)/b14-13+/t23-,24+,26?.

What are the key properties of (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid?

(E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid has a molecular weight of 498.58 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid is sourced from PubChem (CID 175166592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).