bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride

C112H163ClF5N5O21 — CID 159233983

About bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride

bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride (PubChem CID 159233983) has the molecular formula C112H163ClF5N5O21 and a molecular weight of 2045.99 g/mol. Its IUPAC name is bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride.

Molecular Properties

• Compound Name: bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride
• PubChem CID: 159233983
• Molecular Formula: C112H163ClF5N5O21
• Molecular Weight: 2045.99 g/mol
• Exact Mass: 2044.14
• IUPAC Name: bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride
• SMILES: C.C.C.C.COC(=O)[C@]1(F)CN(C2CCC3(CCCO3)CC2)C[C@H]1c1ccc(OC)cc1.COC(=O)[C@]1(F)CN(C2CCC3(CCCO3)CC2)C[C@H]1c1ccc(OC)cc1.COC(=O)[C@]1(F)CNC[C@H]1c1ccc(OC)cc1.COc1ccc([C@@H]2CN(C3CCC4(CCCO4)CC3)C[C@@]2(F)C(=O)O)cc1.COc1ccc([C@@H]2CN(C3CCC4(CCCO4)CC3)C[C@@]2(F)C(=O)O)cc1.Cl.O=C1CCC2(CCCO2)CC1
• InChI: InChI=1S/2C22H30FNO4.2C21H28FNO4.C13H16FNO3.C9H14O2.4CH4.ClH/c2*1-26-18-6-4-16(5-7-18)19-14-24(15-22(19,23)20(25)27-2)17-8-11-21(12-9-17)10-3-13-28-21;2*1-26-17-5-3-15(4-6-17)18-13-23(14-21(18,22)19(24)25)16-7-10-20(11-8-16)9-2-12-27-20;1-17-10-5-3-9(4-6-10)11-7-15-8-13(11,14)12(16)18-2;10-8-2-5-9(6-3-8)4-1-7-11-9;;;;;/h2*4-7,17,19H,3,8-15H2,1-2H3;2*3-6,16,18H,2,7-14H2,1H3,(H,24,25);3-6,11,15H,7-8H2,1-2H3;1-7H2;4*1H4;1H/t2*17?,19-,21?,22-;2*16?,18-,20?,21-;11-,13-;;;;;;/m00000....../s1
• InChIKey: DVRFENXVMNERIM-USUKNJDOSA-N
• XLogP: 19.60
• TPSA: 287.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.99
LogP ≤ 5	19.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride?

The IUPAC name of bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride (CID 159233983) is bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride.

What is the SMILES notation for bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride?

The canonical SMILES for bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride is C.C.C.C.COC(=O)[C@]1(F)CN(C2CCC3(CCCO3)CC2)C[C@H]1c1ccc(OC)cc1.COC(=O)[C@]1(F)CN(C2CCC3(CCCO3)CC2)C[C@H]1c1ccc(OC)cc1.COC(=O)[C@]1(F)CNC[C@H]1c1ccc(OC)cc1.COc1ccc([C@@H]2CN(C3CCC4(CCCO4)CC3)C[C@@]2(F)C(=O)O)cc1.COc1ccc([C@@H]2CN(C3CCC4(CCCO4)CC3)C[C@@]2(F)C(=O)O)cc1.Cl.O=C1CCC2(CCCO2)CC1.

What is the InChIKey of bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride?

The InChIKey is DVRFENXVMNERIM-USUKNJDOSA-N. The full InChI is InChI=1S/2C22H30FNO4.2C21H28FNO4.C13H16FNO3.C9H14O2.4CH4.ClH/c2*1-26-18-6-4-16(5-7-18)19-14-24(15-22(19,23)20(25)27-2)17-8-11-21(12-9-17)10-3-13-28-21;2*1-26-17-5-3-15(4-6-17)18-13-23(14-21(18,22)19(24)25)16-7-10-20(11-8-16)9-2-12-27-20;1-17-10-5-3-9(4-6-10)11-7-15-8-13(11,14)12(16)18-2;10-8-2-5-9(6-3-8)4-1-7-11-9;;;;;/h2*4-7,17,19H,3,8-15H2,1-2H3;2*3-6,16,18H,2,7-14H2,1H3,(H,24,25);3-6,11,15H,7-8H2,1-2H3;1-7H2;4*1H4;1H/t2*17?,19-,21?,22-;2*16?,18-,20?,21-;11-,13-;;;;;;/m00000....../s1.

What are the key properties of bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride?

bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride has a molecular weight of 2045.99 g/mol, XLogP of 19.60, 19 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylic acid);methane;bis(methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;1-oxaspiro[4.5]decan-8-one;hydrochloride is sourced from PubChem (CID 159233983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).