benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid

C58H69ClFN5O8 — CID 160668774

About benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid

benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid (PubChem CID 160668774) has the molecular formula C58H69ClFN5O8 and a molecular weight of 1018.67 g/mol. Its IUPAC name is benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid.

Molecular Properties

• Compound Name: benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid
• PubChem CID: 160668774
• Molecular Formula: C58H69ClFN5O8
• Molecular Weight: 1018.67 g/mol
• Exact Mass: 1017.48
• IUPAC Name: benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid
• SMILES: CC1(C(=O)O)CC2(CC2)C1.CC1(C(=O)OCc2ccccc2)CC2(CC2)C1.CC1(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)CC2(CC2)C1.O=C(OCc1ccccc1)C1CC2(CC2)C1
• InChI: InChI=1S/C21H23ClFN5O2.C15H18O2.C14H16O2.C8H12O2/c1-20(10-21(11-20)4-5-21)25-19(30)27-6-7-28-15(9-27)16(18(24)29)17(26-28)12-2-3-14(23)13(22)8-12;1-14(10-15(11-14)7-8-15)13(16)17-9-12-5-3-2-4-6-12;15-13(12-8-14(9-12)6-7-14)16-10-11-4-2-1-3-5-11;1-7(6(9)10)4-8(5-7)2-3-8/h2-3,8H,4-7,9-11H2,1H3,(H2,24,29)(H,25,30);2-6H,7-11H2,1H3;1-5,12H,6-10H2;2-5H2,1H3,(H,9,10)
• InChIKey: RMQQZLLTMNPHRR-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 183.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.67
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid?

The IUPAC name of benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid (CID 160668774) is benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid.

What is the SMILES notation for benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid?

The canonical SMILES for benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid is CC1(C(=O)O)CC2(CC2)C1.CC1(C(=O)OCc2ccccc2)CC2(CC2)C1.CC1(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)CC2(CC2)C1.O=C(OCc1ccccc1)C1CC2(CC2)C1.

What is the InChIKey of benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid?

The InChIKey is RMQQZLLTMNPHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2.C15H18O2.C14H16O2.C8H12O2/c1-20(10-21(11-20)4-5-21)25-19(30)27-6-7-28-15(9-27)16(18(24)29)17(26-28)12-2-3-14(23)13(22)8-12;1-14(10-15(11-14)7-8-15)13(16)17-9-12-5-3-2-4-6-12;15-13(12-8-14(9-12)6-7-14)16-10-11-4-2-1-3-5-11;1-7(6(9)10)4-8(5-7)2-3-8/h2-3,8H,4-7,9-11H2,1H3,(H2,24,29)(H,25,30);2-6H,7-11H2,1H3;1-5,12H,6-10H2;2-5H2,1H3,(H,9,10).

What are the key properties of benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid?

benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid has a molecular weight of 1018.67 g/mol, XLogP of 11.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-methylspiro[2.3]hexane-5-carboxylate;benzyl spiro[2.3]hexane-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-N-(5-methylspiro[2.3]hexan-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide;5-methylspiro[2.3]hexane-5-carboxylic acid is sourced from PubChem (CID 160668774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).