methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate

C29H36F2N2O5 — CID 90017376

IUPACmethyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1c(F)cccc1-c1ccc(OCC2CCN(CC(C)(C)F)CC2)cc1
InChIInChI=1S/C29H36F2N2O5/c1-29(2,31)18-32-13-11-19(12-14-32)17-38-22-9-7-20(8-10-22)23-5-4-6-24(30)26(23)27(35)33-16-21(34)15-25(33)28(36)37-3/h4-10,19,21,25,34H,11-18H2,1-3H3/t21-,25+/m1/s1
InChIKeyDGHQBBQDIRRZRH-BWKNWUBXSA-N
MW530.61 g/mol
LogP4.08
Rot. Bonds8

About methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 90017376) has the molecular formula C29H36F2N2O5 and a molecular weight of 530.61 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID90017376
Molecular FormulaC29H36F2N2O5
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Namemethyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1c(F)cccc1-c1ccc(OCC2CCN(CC(C)(C)F)CC2)cc1
InChIInChI=1S/C29H36F2N2O5/c1-29(2,31)18-32-13-11-19(12-14-32)17-38-22-9-7-20(8-10-22)23-5-4-6-24(30)26(23)27(35)33-16-21(34)15-25(33)28(36)37-3/h4-10,19,21,25,34H,11-18H2,1-3H3/t21-,25+/m1/s1
InChIKeyDGHQBBQDIRRZRH-BWKNWUBXSA-N
XLogP4.08
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 90017376) is methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1c(F)cccc1-c1ccc(OCC2CCN(CC(C)(C)F)CC2)cc1.
What is the InChIKey of methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DGHQBBQDIRRZRH-BWKNWUBXSA-N. The full InChI is InChI=1S/C29H36F2N2O5/c1-29(2,31)18-32-13-11-19(12-14-32)17-38-22-9-7-20(8-10-22)23-5-4-6-24(30)26(23)27(35)33-16-21(34)15-25(33)28(36)37-3/h4-10,19,21,25,34H,11-18H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 530.61 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 90017376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).