cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C27H27NO5 — CID 70477048

About cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70477048) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 70477048
• Molecular Formula: C27H27NO5
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.19
• IUPAC Name: cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: CC1(C)[C@H](/C=C\C(=O)OC2CCC2)[C@@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C27H27NO5/c1-26(2)23(14-15-24(29)33-20-11-7-12-20)27(26,25(30)31)22(17-28)18-8-6-13-21(16-18)32-19-9-4-3-5-10-19/h3-6,8-10,13-16,20,22-23H,7,11-12H2,1-2H3,(H,30,31)/b15-14-/t22-,23-,27+/m0/s1
• InChIKey: JAEBAMLUCSERBU-VMSPVPPGSA-N
• XLogP: 5.46
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
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 cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70477048) is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](/C=C\C(=O)OC2CCC2)[C@@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is JAEBAMLUCSERBU-VMSPVPPGSA-N. The full InChI is InChI=1S/C27H27NO5/c1-26(2)23(14-15-24(29)33-20-11-7-12-20)27(26,25(30)31)22(17-28)18-8-6-13-21(16-18)32-19-9-4-3-5-10-19/h3-6,8-10,13-16,20,22-23H,7,11-12H2,1-2H3,(H,30,31)/b15-14-/t22-,23-,27+/m0/s1.

What are the key properties of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70477048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).