methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate

C31H41FN2O5 — CID 118109798

IUPACmethyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3C[C@H](O)C[C@H]3C(=O)OC)cc2)CC1
InChIInChI=1S/C31H41FN2O5/c1-4-31(32,5-2)21-33-16-14-22(15-17-33)20-39-25-12-10-23(11-13-25)26-8-6-7-9-27(26)29(36)34-19-24(35)18-28(34)30(37)38-3/h6-13,22,24,28,35H,4-5,14-21H2,1-3H3/t24-,28+/m1/s1
InChIKeyKLIYVIWMYYVFON-YWEHKCAJSA-N
MW540.68 g/mol
LogP4.72
Rot. Bonds10

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

methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 118109798) has the molecular formula C31H41FN2O5 and a molecular weight of 540.68 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID118109798
Molecular FormulaC31H41FN2O5
Molecular Weight540.68 g/mol
Exact Mass540.30
IUPAC Namemethyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3C[C@H](O)C[C@H]3C(=O)OC)cc2)CC1
InChIInChI=1S/C31H41FN2O5/c1-4-31(32,5-2)21-33-16-14-22(15-17-33)20-39-25-12-10-23(11-13-25)26-8-6-7-9-27(26)29(36)34-19-24(35)18-28(34)30(37)38-3/h6-13,22,24,28,35H,4-5,14-21H2,1-3H3/t24-,28+/m1/s1
InChIKeyKLIYVIWMYYVFON-YWEHKCAJSA-N
XLogP4.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 118125835
(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118119098
ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate
CID 90017494
(2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide
CID 118118967
[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
CID 138672786
(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118147792
(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 90018358
methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90018415
1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-5-fluorocyclohexa-2,4-diene-1-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
CID 123336165
methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate
CID 118147856
methyl 1-(4-ethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970845
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 118109798) is methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3C[C@H](O)C[C@H]3C(=O)OC)cc2)CC1.
What is the InChIKey of methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is KLIYVIWMYYVFON-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H41FN2O5/c1-4-31(32,5-2)21-33-16-14-22(15-17-33)20-39-25-12-10-23(11-13-25)26-8-6-7-9-27(26)29(36)34-19-24(35)18-28(34)30(37)38-3/h6-13,22,24,28,35H,4-5,14-21H2,1-3H3/t24-,28+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 540.68 g/mol, XLogP of 4.72, 10 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-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 118109798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).