methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate

C29H37FN2O4 — CID 118147856

IUPACmethyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)cc1
InChIInChI=1S/C29H37FN2O4/c1-29(2,30)20-31-17-14-21(15-18-31)19-36-25-12-10-23(11-13-25)22-6-8-24(9-7-22)27(33)32-16-4-5-26(32)28(34)35-3/h6-13,21,26H,4-5,14-20H2,1-3H3/t26-/m0/s1
InChIKeyDPDLUSAPHZZMEU-SANMLTNESA-N
MW496.62 g/mol
LogP4.97
Rot. Bonds8

About methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 118147856) has the molecular formula C29H37FN2O4 and a molecular weight of 496.62 g/mol. Its IUPAC name is methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate
PubChem CID118147856
Molecular FormulaC29H37FN2O4
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Namemethyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)cc1
InChIInChI=1S/C29H37FN2O4/c1-29(2,30)20-31-17-14-21(15-18-31)19-36-25-12-10-23(11-13-25)22-6-8-24(9-7-22)27(33)32-16-4-5-26(32)28(34)35-3/h6-13,21,26H,4-5,14-20H2,1-3H3/t26-/m0/s1
InChIKeyDPDLUSAPHZZMEU-SANMLTNESA-N
XLogP4.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide
CID 118147872
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone
CID 123235337
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone
CID 123473822
4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72700347
(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118147792
ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate
CID 90017494
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile
CID 118147891
methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
CID 90017587
4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide
CID 72700353
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017314

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate (CID 118147856) is methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)cc1.
What is the InChIKey of methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is DPDLUSAPHZZMEU-SANMLTNESA-N. The full InChI is InChI=1S/C29H37FN2O4/c1-29(2,30)20-31-17-14-21(15-18-31)19-36-25-12-10-23(11-13-25)22-6-8-24(9-7-22)27(33)32-16-4-5-26(32)28(34)35-3/h6-13,21,26H,4-5,14-20H2,1-3H3/t26-/m0/s1.
What are the key properties of methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 496.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118147856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).