3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid

C21H26FNO6 — CID 101239584

IUPAC3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OC[C@@H]1CN(C(=O)OC2CCCC2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H26FNO6/c22-16-7-5-14(6-8-16)18-9-10-23(21(27)29-17-3-1-2-4-17)12-15(18)13-28-20(26)11-19(24)25/h5-8,15,17-18H,1-4,9-13H2,(H,24,25)/t15-,18-/m0/s1
InChIKeyDKNILZBXTIYBFU-YJBOKZPZSA-N
MW407.44 g/mol
LogP3.33
Rot. Bonds6

About 3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid

3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid (PubChem CID 101239584) has the molecular formula C21H26FNO6 and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid
PubChem CID101239584
Molecular FormulaC21H26FNO6
Molecular Weight407.44 g/mol
Exact Mass407.17
IUPAC Name3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OC[C@@H]1CN(C(=O)OC2CCCC2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H26FNO6/c22-16-7-5-14(6-8-16)18-9-10-23(21(27)29-17-3-1-2-4-17)12-15(18)13-28-20(26)11-19(24)25/h5-8,15,17-18H,1-4,9-13H2,(H,24,25)/t15-,18-/m0/s1
InChIKeyDKNILZBXTIYBFU-YJBOKZPZSA-N
XLogP3.33
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid
CID 101239578
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
benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
CID 101251154
prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11729008
2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid
CID 86594072
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
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
1-[3-amino-4-(4-fluorophenyl)piperidin-1-yl]propan-1-one
CID 165441048
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
2-[2-(4-fluorophenyl)cyclohexyl]acetic acid
CID 82243391

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid (CID 101239584) is 3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OC[C@@H]1CN(C(=O)OC2CCCC2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is DKNILZBXTIYBFU-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H26FNO6/c22-16-7-5-14(6-8-16)18-9-10-23(21(27)29-17-3-1-2-4-17)12-15(18)13-28-20(26)11-19(24)25/h5-8,15,17-18H,1-4,9-13H2,(H,24,25)/t15-,18-/m0/s1.
What are the key properties of 3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid?
3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 407.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 101239584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).