3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid

C21H27NO5 — CID 167772103

IUPAC3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid
SMILESCc1ccc(C(=O)C2CCN(C(=O)[C@@H]3CC[C@H](CCC(=O)O)O3)CC2)cc1
InChIInChI=1S/C21H27NO5/c1-14-2-4-15(5-3-14)20(25)16-10-12-22(13-11-16)21(26)18-8-6-17(27-18)7-9-19(23)24/h2-5,16-18H,6-13H2,1H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyXOYAMVHFYFJXKX-MSOLQXFVSA-N
MW373.45 g/mol
LogP2.83
Rot. Bonds6

About 3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid

3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid (PubChem CID 167772103) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid
PubChem CID167772103
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid
SMILESCc1ccc(C(=O)C2CCN(C(=O)[C@@H]3CC[C@H](CCC(=O)O)O3)CC2)cc1
InChIInChI=1S/C21H27NO5/c1-14-2-4-15(5-3-14)20(25)16-10-12-22(13-11-16)21(26)18-8-6-17(27-18)7-9-19(23)24/h2-5,16-18H,6-13H2,1H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyXOYAMVHFYFJXKX-MSOLQXFVSA-N
XLogP2.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
(4-methylphenyl)-[1-[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 55956853
[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 94797927
(3,4-dimethylphenyl)-[1-(oxolane-2-carbonyl)piperidin-4-yl]methanone
CID 110394194
2-(2,6-dimethylphenoxy)-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55956198
N-[(1-acetylpiperidin-4-yl)methyl]-4-(4-methylbenzoyl)piperidine-1-carboxamide
CID 136524002
2,4,6-trimethyl-N-[3-[4-(4-methylbenzoyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55955439
3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid
CID 136526221
1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 120791566
3-hydroxy-4-methoxy-3-methyl-1-[4-(4-methylbenzoyl)piperidin-1-yl]butan-1-one
CID 167852658
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788098
[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone
CID 18164983

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid (CID 167772103) is 3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid is Cc1ccc(C(=O)C2CCN(C(=O)[C@@H]3CC[C@H](CCC(=O)O)O3)CC2)cc1.
What is the InChIKey of 3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid?
The InChIKey is XOYAMVHFYFJXKX-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H27NO5/c1-14-2-4-15(5-3-14)20(25)16-10-12-22(13-11-16)21(26)18-8-6-17(27-18)7-9-19(23)24/h2-5,16-18H,6-13H2,1H3,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of 3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid?
3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid has a molecular weight of 373.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 167772103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).