trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C17H22N2O4 — CID 95391273

IUPACtrans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)C(=O)Nc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C17H22N2O4/c1-9(2)14(20)18-10-5-7-11(8-6-10)19-15(21)12-13(16(22)23)17(12,3)4/h5-9,12-13H,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13-/m1/s1
InChIKeyGMQSSXFQAHZXSQ-CHWSQXEVSA-N
MW318.37 g/mol
LogP2.58
Rot. Bonds5

About trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95391273) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID95391273
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)C(=O)Nc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C17H22N2O4/c1-9(2)14(20)18-10-5-7-11(8-6-10)19-15(21)12-13(16(22)23)17(12,3)4/h5-9,12-13H,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13-/m1/s1
InChIKeyGMQSSXFQAHZXSQ-CHWSQXEVSA-N
XLogP2.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762615
2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
2,2-dimethyl-3-[(4-propan-2-yloxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835183
2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835176
3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56763363
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368825
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122082889
3-[(3-bromo-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836206
trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40976557

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 95391273) is trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is CC(C)C(=O)Nc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)cc1.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is GMQSSXFQAHZXSQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-9(2)14(20)18-10-5-7-11(8-6-10)19-15(21)12-13(16(22)23)17(12,3)4/h5-9,12-13H,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13-/m1/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).