cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C28H29NO5 — CID 70476982

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

cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70476982) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 70476982
• Molecular Formula: C28H29NO5
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.20
• IUPAC Name: cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: CC(C)(C)COC(=O)C#C[C@H]1C(C)(C)[C@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C28H29NO5/c1-26(2,3)18-33-24(30)15-14-23-27(4,5)28(23,25(31)32)22(17-29)19-10-9-13-21(16-19)34-20-11-7-6-8-12-20/h6-13,16,22-23H,18H2,1-5H3,(H,31,32)/t22-,23-,28+/m0/s1
• InChIKey: CPPLFDFYKIQELM-UXWDXCIHSA-N
• XLogP: 5.41
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70476982) is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)COC(=O)C#C[C@H]1C(C)(C)[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-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is CPPLFDFYKIQELM-UXWDXCIHSA-N. The full InChI is InChI=1S/C28H29NO5/c1-26(2,3)18-33-24(30)15-14-23-27(4,5)28(23,25(31)32)22(17-29)19-10-9-13-21(16-19)34-20-11-7-6-8-12-20/h6-13,16,22-23H,18H2,1-5H3,(H,31,32)/t22-,23-,28+/m0/s1.

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

cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 5.41, 6 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-[3-(2,2-dimethylpropoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70476982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).