benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate

C26H30FNO5 — CID 166797070

IUPACbenzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate
SMILESCOC(=O)c1cc(C2CCN(C3CCC(C(=O)OCc4ccccc4)OC3)CC2)ccc1F
InChIInChI=1S/C26H30FNO5/c1-31-25(29)22-15-20(7-9-23(22)27)19-11-13-28(14-12-19)21-8-10-24(32-17-21)26(30)33-16-18-5-3-2-4-6-18/h2-7,9,15,19,21,24H,8,10-14,16-17H2,1H3
InChIKeyYHYNLCRMUAJUOY-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.08
Rot. Bonds6

About benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate

benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate (PubChem CID 166797070) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate
PubChem CID166797070
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Namebenzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate
SMILESCOC(=O)c1cc(C2CCN(C3CCC(C(=O)OCc4ccccc4)OC3)CC2)ccc1F
InChIInChI=1S/C26H30FNO5/c1-31-25(29)22-15-20(7-9-23(22)27)19-11-13-28(14-12-19)21-8-10-24(32-17-21)26(30)33-16-18-5-3-2-4-6-18/h2-7,9,15,19,21,24H,8,10-14,16-17H2,1H3
InChIKeyYHYNLCRMUAJUOY-UHFFFAOYSA-N
XLogP4.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176580481
benzyl 5-propan-2-yloxyoxane-2-carboxylate
CID 121379741
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate
CID 158206574
benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate
CID 58992661
methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate
CID 176578594
methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate
CID 58989778
benzyl (4R)-5-hydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 66677365
benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 90712057
benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate
CID 122448838
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate?
The IUPAC name of benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate (CID 166797070) is benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate.
What is the SMILES notation for benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate?
The canonical SMILES for benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate is COC(=O)c1cc(C2CCN(C3CCC(C(=O)OCc4ccccc4)OC3)CC2)ccc1F.
What is the InChIKey of benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate?
The InChIKey is YHYNLCRMUAJUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO5/c1-31-25(29)22-15-20(7-9-23(22)27)19-11-13-28(14-12-19)21-8-10-24(32-17-21)26(30)33-16-18-5-3-2-4-6-18/h2-7,9,15,19,21,24H,8,10-14,16-17H2,1H3.
What are the key properties of benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate?
benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 166797070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).