2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid

C18H21NO5 — CID 150976231

IUPAC2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(C2CCN(C(=O)C3CC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C18H21NO5/c1-10-8-13(17(21)22)15(14(9-10)18(23)24)11-4-6-19(7-5-11)16(20)12-2-3-12/h8-9,11-12H,2-7H2,1H3,(H,21,22)(H,23,24)
InChIKeyLPDPPHRAXWRQNZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.51
Rot. Bonds4

About 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid

2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 150976231) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid
PubChem CID150976231
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(C2CCN(C(=O)C3CC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C18H21NO5/c1-10-8-13(17(21)22)15(14(9-10)18(23)24)11-4-6-19(7-5-11)16(20)12-2-3-12/h8-9,11-12H,2-7H2,1H3,(H,21,22)(H,23,24)
InChIKeyLPDPPHRAXWRQNZ-UHFFFAOYSA-N
XLogP2.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane
CID 176579432
cyclopropyl-[4-[(3R)-3-(3-methylphenyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 97138893
cyclopropyl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110800460
cyclopropyl-[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806493
methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176580481
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39403538
(1-methylpiperidin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 91806523
cyclohexyl-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 110801029
cyclopropyl-[4-(5-methylindazol-1-yl)piperidin-1-yl]methanone
CID 142607961
cyclopropyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 51003388
4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120672880
cyclobutyl-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087328

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid (CID 150976231) is 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid is Cc1cc(C(=O)O)c(C2CCN(C(=O)C3CC3)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is LPDPPHRAXWRQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-10-8-13(17(21)22)15(14(9-10)18(23)24)11-4-6-19(7-5-11)16(20)12-2-3-12/h8-9,11-12H,2-7H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid?
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150976231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).