2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid

C14H15NO5 — CID 120977573

IUPAC2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc2c(cc1NC(=O)C1CCC1C(=O)O)OCO2
InChIInChI=1S/C14H15NO5/c1-7-4-11-12(20-6-19-11)5-10(7)15-13(16)8-2-3-9(8)14(17)18/h4-5,8-9H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyDBCXUGLQOXSONB-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.77
Rot. Bonds3

About 2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid

2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120977573) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120977573
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc2c(cc1NC(=O)C1CCC1C(=O)O)OCO2
InChIInChI=1S/C14H15NO5/c1-7-4-11-12(20-6-19-11)5-10(7)15-13(16)8-2-3-9(8)14(17)18/h4-5,8-9H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyDBCXUGLQOXSONB-UHFFFAOYSA-N
XLogP1.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)piperidine-2-carboxamide
CID 126831875
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-methylcyclopropane-1-carboxamide
CID 47099404
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700
trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51622080
2-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974842
3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
CID 122089234
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
CID 874638
2-[(2,5-difluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 103584586
cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28692087
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
CID 82496946

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid (CID 120977573) is 2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid is Cc1cc2c(cc1NC(=O)C1CCC1C(=O)O)OCO2.
What is the InChIKey of 2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is DBCXUGLQOXSONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-7-4-11-12(20-6-19-11)5-10(7)15-13(16)8-2-3-9(8)14(17)18/h4-5,8-9H,2-3,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid?
2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).