3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H17NO4 — CID 114331312

IUPAC3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCc1ccccc1O
InChIInChI=1S/C14H17NO4/c1-14(2)10(11(14)13(18)19)12(17)15-7-8-5-3-4-6-9(8)16/h3-6,10-11,16H,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyWJSGSPKIYVEUMK-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.37
Rot. Bonds4

About 3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114331312) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114331312
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCc1ccccc1O
InChIInChI=1S/C14H17NO4/c1-14(2)10(11(14)13(18)19)12(17)15-7-8-5-3-4-6-9(8)16/h3-6,10-11,16H,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyWJSGSPKIYVEUMK-UHFFFAOYSA-N
XLogP1.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837104
cis-(1R,3S)-2,2-dimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122065237
cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389102
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
2,2-dimethyl-3-[[2-(methylaminomethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64836949
cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106384464
3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835964
2,2-dimethyl-3-[(5-methylfuran-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64835246
cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066120
cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95858808
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114331312) is 3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCc1ccccc1O.
What is the InChIKey of 3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WJSGSPKIYVEUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2)10(11(14)13(18)19)12(17)15-7-8-5-3-4-6-9(8)16/h3-6,10-11,16H,7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114331312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).