cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H19NO3 — CID 114091670

IUPACcis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)cc1C
InChIInChI=1S/C15H19NO3/c1-8-5-6-10(7-9(8)2)16-13(17)11-12(14(18)19)15(11,3)4/h5-7,11-12H,1-4H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1
InChIKeyPFQBJWGLRKBATG-NEPJUHHUSA-N
MW261.32 g/mol
LogP2.60
Rot. Bonds3

About cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114091670) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114091670
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namecis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)cc1C
InChIInChI=1S/C15H19NO3/c1-8-5-6-10(7-9(8)2)16-13(17)11-12(14(18)19)15(11,3)4/h5-7,11-12H,1-4H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1
InChIKeyPFQBJWGLRKBATG-NEPJUHHUSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromo-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836206
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
trans-(1S,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858894
cis-(1R,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858896
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762736
3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
3-[(3-carbamoyl-4-chlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56761209
trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392124
trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391273
2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835176
N-(3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 142139322

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114091670) is cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)cc1C.
What is the InChIKey of cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PFQBJWGLRKBATG-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19NO3/c1-8-5-6-10(7-9(8)2)16-13(17)11-12(14(18)19)15(11,3)4/h5-7,11-12H,1-4H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114091670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).