4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid

C29H32ClFN2O3 — CID 58353411

About 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid

4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid (PubChem CID 58353411) has the molecular formula C29H32ClFN2O3 and a molecular weight of 511.04 g/mol. Its IUPAC name is 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
• PubChem CID: 58353411
• Molecular Formula: C29H32ClFN2O3
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.21
• IUPAC Name: 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(c1ccc(F)c(Cl)c1)C(=O)N2[C@@H](c1ccc(C(=O)O)cc1)C1CC1
• InChI: InChI=1S/C29H32ClFN2O3/c1-28(2,3)21-12-14-29(15-13-21)32-24(20-10-11-23(31)22(30)16-20)26(34)33(29)25(17-4-5-17)18-6-8-19(9-7-18)27(35)36/h6-11,16-17,21,25H,4-5,12-15H2,1-3H3,(H,35,36)/t21?,25-,29?/m1/s1
• InChIKey: BLDUXAHMZPHDMB-UGGZBGRQSA-N
• XLogP: 6.89
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?

The IUPAC name of 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid (CID 58353411) is 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid.

What is the SMILES notation for 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?

The canonical SMILES for 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1ccc(F)c(Cl)c1)C(=O)N2[C@@H](c1ccc(C(=O)O)cc1)C1CC1.

What is the InChIKey of 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?

The InChIKey is BLDUXAHMZPHDMB-UGGZBGRQSA-N. The full InChI is InChI=1S/C29H32ClFN2O3/c1-28(2,3)21-12-14-29(15-13-21)32-24(20-10-11-23(31)22(30)16-20)26(34)33(29)25(17-4-5-17)18-6-8-19(9-7-18)27(35)36/h6-11,16-17,21,25H,4-5,12-15H2,1-3H3,(H,35,36)/t21?,25-,29?/m1/s1.

What are the key properties of 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?

4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid has a molecular weight of 511.04 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid is sourced from PubChem (CID 58353411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).