methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate

C18H21NO6 — CID 42193338

IUPACmethyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@@H](C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H21NO6/c1-23-17(21)7-6-16(20)19-8-2-3-13(10-19)18(22)12-4-5-14-15(9-12)25-11-24-14/h4-5,9,13H,2-3,6-8,10-11H2,1H3/t13-/m1/s1
InChIKeyRZUWMHDRPLJWRF-CYBMUJFWSA-N
MW347.37 g/mol
LogP1.79
Rot. Bonds5

About methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate

methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 42193338) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate
PubChem CID42193338
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namemethyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@@H](C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H21NO6/c1-23-17(21)7-6-16(20)19-8-2-3-13(10-19)18(22)12-4-5-14-15(9-12)25-11-24-14/h4-5,9,13H,2-3,6-8,10-11H2,1H3/t13-/m1/s1
InChIKeyRZUWMHDRPLJWRF-CYBMUJFWSA-N
XLogP1.79
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

(3R)-N-(4-acetylphenyl)-3-(1,3-benzodioxole-5-carbonyl)piperidine-1-carboxamide
CID 42147863
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 26325134
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 46791759
methyl 5-oxo-5-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]pentanoate
CID 45240231
3-(1,3-benzodioxole-5-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
CID 45176869
(3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 42214526
3-cyclohexyl-1-[(3R)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42346806
methyl 5-[(3R)-3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-5-oxopentanoate
CID 42245196
1,3-benzodioxol-5-yl-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanone
CID 45187766
4-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-4-oxobutanamide
CID 45220396
1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 24792971
1-[(3R)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 26396616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate (CID 42193338) is methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC[C@@H](C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is RZUWMHDRPLJWRF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21NO6/c1-23-17(21)7-6-16(20)19-8-2-3-13(10-19)18(22)12-4-5-14-15(9-12)25-11-24-14/h4-5,9,13H,2-3,6-8,10-11H2,1H3/t13-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate?
methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 347.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 42193338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).