3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H22N2O4 — CID 56763363

IUPAC3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C18H22N2O4/c1-18(2)13(14(18)17(23)24)16(22)20-12-8-6-11(7-9-12)19-15(21)10-4-3-5-10/h6-10,13-14H,3-5H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyQYPSCHAVOVJRCV-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.72
Rot. Bonds5

About 3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 56763363) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID56763363
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C18H22N2O4/c1-18(2)13(14(18)17(23)24)16(22)20-12-8-6-11(7-9-12)19-15(21)10-4-3-5-10/h6-10,13-14H,3-5H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyQYPSCHAVOVJRCV-UHFFFAOYSA-N
XLogP2.72
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065318
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835176
trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391273
cis-(1R,3S)-3-[[2-(cyclobutanecarbonylamino)-5-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390922
trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391526
cis-(1S,3R)-2,2-dimethyl-3-[[4-(2-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122065358
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122099603
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
2,2-dimethyl-3-[(4-propan-2-yloxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835183
trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391466

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 56763363) is 3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)Nc1ccc(NC(=O)C2CCC2)cc1.
What is the InChIKey of 3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QYPSCHAVOVJRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2)13(14(18)17(23)24)16(22)20-12-8-6-11(7-9-12)19-15(21)10-4-3-5-10/h6-10,13-14H,3-5H2,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56763363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).