methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate

C31H39F2N3O5 — CID 130187206

About methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate

methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate (PubChem CID 130187206) has the molecular formula C31H39F2N3O5 and a molecular weight of 571.67 g/mol. Its IUPAC name is methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
• PubChem CID: 130187206
• Molecular Formula: C31H39F2N3O5
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
• SMILES: COC[C@H]1CN(C(=O)[C@]2(F)CNC[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1N1CCC(C(=O)OC)CC1
• InChI: InChI=1S/C31H39F2N3O5/c1-39-18-22-16-36(30(38)31(33)19-34-15-27(31)20-4-7-24(40-2)8-5-20)17-26(22)25-9-6-23(32)14-28(25)35-12-10-21(11-13-35)29(37)41-3/h4-9,14,21-22,26-27,34H,10-13,15-19H2,1-3H3/t22-,26+,27+,31+/m1/s1
• InChIKey: DHSMFIAMWHBUNB-UCUIACNSSA-N
• XLogP: 3.51
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate (CID 130187206) is methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate is COC[C@H]1CN(C(=O)[C@]2(F)CNC[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1N1CCC(C(=O)OC)CC1.

What is the InChIKey of methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?

The InChIKey is DHSMFIAMWHBUNB-UCUIACNSSA-N. The full InChI is InChI=1S/C31H39F2N3O5/c1-39-18-22-16-36(30(38)31(33)19-34-15-27(31)20-4-7-24(40-2)8-5-20)17-26(22)25-9-6-23(32)14-28(25)35-12-10-21(11-13-35)29(37)41-3/h4-9,14,21-22,26-27,34H,10-13,15-19H2,1-3H3/t22-,26+,27+,31+/m1/s1.

What are the key properties of methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?

methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 571.67 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 130187206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).