3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid

C20H26ClNO4 — CID 124700302

IUPAC3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)C1
InChIInChI=1S/C20H26ClNO4/c21-17-5-1-4-16(13-17)20(8-11-26-12-9-20)19(25)22-10-2-3-15(14-22)6-7-18(23)24/h1,4-5,13,15H,2-3,6-12,14H2,(H,23,24)/t15-/m0/s1
InChIKeyZTWGUGOMMHLZIH-HNNXBMFYSA-N
MW379.88 g/mol
LogP3.49
Rot. Bonds5

About 3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124700302) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is 3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID124700302
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)C1
InChIInChI=1S/C20H26ClNO4/c21-17-5-1-4-16(13-17)20(8-11-26-12-9-20)19(25)22-10-2-3-15(14-22)6-7-18(23)24/h1,4-5,13,15H,2-3,6-12,14H2,(H,23,24)/t15-/m0/s1
InChIKeyZTWGUGOMMHLZIH-HNNXBMFYSA-N
XLogP3.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3R)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]propanoic acid
CID 124701646
(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703170
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopentyl]methanone
CID 119486633
1-[1-(3-chlorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 119167682
[4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638947
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone;hydrochloride
CID 119483410
[(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone
CID 124593829
[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 119580343
[4-(3-fluorophenyl)oxan-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396200
1-[4-(3-chlorophenyl)oxane-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252081
[4-(3-chlorophenyl)oxan-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563572
2-[4-[1-(3-chlorophenyl)cyclopentanecarbonyl]morpholin-2-yl]acetic acid
CID 119248198

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid (CID 124700302) is 3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)C1.
What is the InChIKey of 3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is ZTWGUGOMMHLZIH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26ClNO4/c21-17-5-1-4-16(13-17)20(8-11-26-12-9-20)19(25)22-10-2-3-15(14-22)6-7-18(23)24/h1,4-5,13,15H,2-3,6-12,14H2,(H,23,24)/t15-/m0/s1.
What are the key properties of 3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 379.88 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).