2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid

C27H24FNO6 — CID 86594072

IUPAC2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)OC[C@@H]1CN(C(=O)Oc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H24FNO6/c28-20-12-10-18(11-13-20)22-14-15-29(27(33)35-21-6-2-1-3-7-21)16-19(22)17-34-26(32)24-9-5-4-8-23(24)25(30)31/h1-13,19,22H,14-17H2,(H,30,31)/t19-,22-/m0/s1
InChIKeyLWPYGIGLDXUPTR-UGKGYDQZSA-N
MW477.49 g/mol
LogP4.99
Rot. Bonds6

About 2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid

2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid (PubChem CID 86594072) has the molecular formula C27H24FNO6 and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid
PubChem CID86594072
Molecular FormulaC27H24FNO6
Molecular Weight477.49 g/mol
Exact Mass477.16
IUPAC Name2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)OC[C@@H]1CN(C(=O)Oc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H24FNO6/c28-20-12-10-18(11-13-20)22-14-15-29(27(33)35-21-6-2-1-3-7-21)16-19(22)17-34-26(32)24-9-5-4-8-23(24)25(30)31/h1-13,19,22H,14-17H2,(H,30,31)/t19-,22-/m0/s1
InChIKeyLWPYGIGLDXUPTR-UGKGYDQZSA-N
XLogP4.99
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10928399
2-[2-[[(3R,4S)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10884767
prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11729008
phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 141009878
benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
CID 101251154
3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid
CID 101239584
4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid
CID 101239578
prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 11011830
benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 57030070
phenyl 3-aminopyrrolidine-1-carboxylate
CID 62067214
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate
CID 50983995

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid?
The IUPAC name of 2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid (CID 86594072) is 2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)OC[C@@H]1CN(C(=O)Oc2ccccc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid?
The InChIKey is LWPYGIGLDXUPTR-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H24FNO6/c28-20-12-10-18(11-13-20)22-14-15-29(27(33)35-21-6-2-1-3-7-21)16-19(22)17-34-26(32)24-9-5-4-8-23(24)25(30)31/h1-13,19,22H,14-17H2,(H,30,31)/t19-,22-/m0/s1.
What are the key properties of 2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid?
2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid has a molecular weight of 477.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid is sourced from PubChem (CID 86594072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).