3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H19NO6 — CID 56762402

IUPAC3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)c1ccc(OC)c(NC(=O)C2C(C(=O)O)C2(C)C)c1
InChIInChI=1S/C16H19NO6/c1-16(2)11(12(16)14(19)20)13(18)17-9-7-8(15(21)23-4)5-6-10(9)22-3/h5-7,11-12H,1-4H3,(H,17,18)(H,19,20)
InChIKeyANMCAHVTGSLBSX-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.78
Rot. Bonds5

About 3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 56762402) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID56762402
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)c1ccc(OC)c(NC(=O)C2C(C(=O)O)C2(C)C)c1
InChIInChI=1S/C16H19NO6/c1-16(2)11(12(16)14(19)20)13(18)17-9-7-8(15(21)23-4)5-6-10(9)22-3/h5-7,11-12H,1-4H3,(H,17,18)(H,19,20)
InChIKeyANMCAHVTGSLBSX-UHFFFAOYSA-N
XLogP1.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 95390850
3-[(2-methoxy-5-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836891
cis-(1S,3R)-3-[[5-(cyclopentylcarbamoyl)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391926
cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52905674
trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391526
3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52996805
(1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98118238
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
methyl 4-amino-3-methoxybenzoate
CID 602411
N-[5-(hydrazinecarbonyl)-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 15509074
cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066120
4-[[2-methoxy-5-(methylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672574

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 56762402) is 3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COC(=O)c1ccc(OC)c(NC(=O)C2C(C(=O)O)C2(C)C)c1.
What is the InChIKey of 3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ANMCAHVTGSLBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-16(2)11(12(16)14(19)20)13(18)17-9-7-8(15(21)23-4)5-6-10(9)22-3/h5-7,11-12H,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56762402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).