sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride

C18H27FNNaO3 — CID 175932527

IUPACsodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride
SMILESCO[C@@H]1C[C@H](c2ccc(F)cc2)N(C(=O)OC(C)(C)C)C[C@H]1C.[H-].[Na+]
InChIInChI=1S/C18H26FNO3.Na.H/c1-12-11-20(17(21)23-18(2,3)4)15(10-16(12)22-5)13-6-8-14(19)9-7-13;;/h6-9,12,15-16H,10-11H2,1-5H3;;/q;+1;-1/t12-,15-,16-;;/m1../s1
InChIKeyIQSDKBSOJYPVDE-GBHDKXNJSA-N
MW347.41 g/mol
LogP1.28
Rot. Bonds2

About sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride

sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride (PubChem CID 175932527) has the molecular formula C18H27FNNaO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride.

Molecular Properties

Compound Namesodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride
PubChem CID175932527
Molecular FormulaC18H27FNNaO3
Molecular Weight347.41 g/mol
Exact Mass347.19
IUPAC Namesodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride
SMILESCO[C@@H]1C[C@H](c2ccc(F)cc2)N(C(=O)OC(C)(C)C)C[C@H]1C.[H-].[Na+]
InChIInChI=1S/C18H26FNO3.Na.H/c1-12-11-20(17(21)23-18(2,3)4)15(10-16(12)22-5)13-6-8-14(19)9-7-13;;/h6-9,12,15-16H,10-11H2,1-5H3;;/q;+1;-1/t12-,15-,16-;;/m1../s1
InChIKeyIQSDKBSOJYPVDE-GBHDKXNJSA-N
XLogP1.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
CID 175470940
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate
CID 87564416
tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 169115328
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid
CID 174054519
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 169114847

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride?
The IUPAC name of sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride (CID 175932527) is sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride.
What is the SMILES notation for sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride?
The canonical SMILES for sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride is CO[C@@H]1C[C@H](c2ccc(F)cc2)N(C(=O)OC(C)(C)C)C[C@H]1C.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride?
The InChIKey is IQSDKBSOJYPVDE-GBHDKXNJSA-N. The full InChI is InChI=1S/C18H26FNO3.Na.H/c1-12-11-20(17(21)23-18(2,3)4)15(10-16(12)22-5)13-6-8-14(19)9-7-13;;/h6-9,12,15-16H,10-11H2,1-5H3;;/q;+1;-1/t12-,15-,16-;;/m1../s1.
What are the key properties of sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride?
sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride has a molecular weight of 347.41 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride is sourced from PubChem (CID 175932527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).