(2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C28H35FN2O5 — CID 118125835

IUPAC(2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3C[C@H](O)C[C@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C28H35FN2O5/c1-28(2,29)18-30-13-11-19(12-14-30)17-36-22-9-7-20(8-10-22)23-5-3-4-6-24(23)26(33)31-16-21(32)15-25(31)27(34)35/h3-10,19,21,25,32H,11-18H2,1-2H3,(H,34,35)/t21-,25+/m1/s1
InChIKeyLBCSPUHNXAQOEV-BWKNWUBXSA-N
MW498.60 g/mol
LogP3.85
Rot. Bonds8

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

(2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 118125835) has the molecular formula C28H35FN2O5 and a molecular weight of 498.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID118125835
Molecular FormulaC28H35FN2O5
Molecular Weight498.60 g/mol
Exact Mass498.25
IUPAC Name(2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3C[C@H](O)C[C@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C28H35FN2O5/c1-28(2,29)18-30-13-11-19(12-14-30)17-36-22-9-7-20(8-10-22)23-5-3-4-6-24(23)26(33)31-16-21(32)15-25(31)27(34)35/h3-10,19,21,25,32H,11-18H2,1-2H3,(H,34,35)/t21-,25+/m1/s1
InChIKeyLBCSPUHNXAQOEV-BWKNWUBXSA-N
XLogP3.85
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 118109798
(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
(2S,4R)-1-[2-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 118109799
2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylic acid
CID 141382276
1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018355
(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118119098
4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72700347
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017549
(4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 138672719
(2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide
CID 140861286
[6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-pyridinyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017119

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 118125835) is (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(F)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3C[C@H](O)C[C@H]3C(=O)O)cc2)CC1.
What is the InChIKey of (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is LBCSPUHNXAQOEV-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H35FN2O5/c1-28(2,29)18-30-13-11-19(12-14-30)17-36-22-9-7-20(8-10-22)23-5-3-4-6-24(23)26(33)31-16-21(32)15-25(31)27(34)35/h3-10,19,21,25,32H,11-18H2,1-2H3,(H,34,35)/t21-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 498.60 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118125835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).