trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate

C22H30ClFO3 — CID 101173410

About trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate

trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 101173410) has the molecular formula C22H30ClFO3 and a molecular weight of 396.93 g/mol. Its IUPAC name is trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate
• PubChem CID: 101173410
• Molecular Formula: C22H30ClFO3
• Molecular Weight: 396.93 g/mol
• Exact Mass: 396.19
• IUPAC Name: trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate
• SMILES: CCOc1ccc(Cl)c([C@H]2C[C@@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1F
• InChI: InChI=1S/C22H30ClFO3/c1-5-26-18-9-8-17(23)20(21(18)24)15-11-16(15)22(25)27-19-10-13(4)6-7-14(19)12(2)3/h8-9,12-16,19H,5-7,10-11H2,1-4H3/t13-,14+,15+,16+,19-/m1/s1
• InChIKey: HYCVCRBCRVXZSP-XZLOLGPPSA-N
• XLogP: 5.99
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.93
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate?

The IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate (CID 101173410) is trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate.

What is the SMILES notation for trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate?

The canonical SMILES for trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate is CCOc1ccc(Cl)c([C@H]2C[C@@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1F.

What is the InChIKey of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate?

The InChIKey is HYCVCRBCRVXZSP-XZLOLGPPSA-N. The full InChI is InChI=1S/C22H30ClFO3/c1-5-26-18-9-8-17(23)20(21(18)24)15-11-16(15)22(25)27-19-10-13(4)6-7-14(19)12(2)3/h8-9,12-16,19H,5-7,10-11H2,1-4H3/t13-,14+,15+,16+,19-/m1/s1.

What are the key properties of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate?

trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 396.93 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 101173410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).