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

C22H28FNO6 — CID 101239578

IUPAC4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC[C@H]1CN(C(=O)OC2CCCC2)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H28FNO6/c23-17-7-5-15(6-8-17)19-11-12-24(22(28)30-18-3-1-2-4-18)13-16(19)14-29-21(27)10-9-20(25)26/h5-8,16,18-19H,1-4,9-14H2,(H,25,26)/t16-,19-/m1/s1
InChIKeyWKEQLBIZEJBFFY-VQIMIIECSA-N
MW421.47 g/mol
LogP3.72
Rot. Bonds7

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

4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid (PubChem CID 101239578) has the molecular formula C22H28FNO6 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid
PubChem CID101239578
Molecular FormulaC22H28FNO6
Molecular Weight421.47 g/mol
Exact Mass421.19
IUPAC Name4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC[C@H]1CN(C(=O)OC2CCCC2)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H28FNO6/c23-17-7-5-15(6-8-17)19-11-12-24(22(28)30-18-3-1-2-4-18)13-16(19)14-29-21(27)10-9-20(25)26/h5-8,16,18-19H,1-4,9-14H2,(H,25,26)/t16-,19-/m1/s1
InChIKeyWKEQLBIZEJBFFY-VQIMIIECSA-N
XLogP3.72
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid
CID 101239584
2-[2-[[(3R,4S)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10884767
2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10928399
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 4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid (CID 101239578) is 4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC[C@H]1CN(C(=O)OC2CCCC2)CC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is WKEQLBIZEJBFFY-VQIMIIECSA-N. The full InChI is InChI=1S/C22H28FNO6/c23-17-7-5-15(6-8-17)19-11-12-24(22(28)30-18-3-1-2-4-18)13-16(19)14-29-21(27)10-9-20(25)26/h5-8,16,18-19H,1-4,9-14H2,(H,25,26)/t16-,19-/m1/s1.
What are the key properties of 4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid?
4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 421.47 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 101239578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).