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

C16H21NO4 — CID 64836748

IUPAC3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(c1ccccc1O)N(C)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C16H21NO4/c1-9(10-7-5-6-8-11(10)18)17(4)14(19)12-13(15(20)21)16(12,2)3/h5-9,12-13,18H,1-4H3,(H,20,21)
InChIKeyQSMDROXIAWRRRH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.27
Rot. Bonds4

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

3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64836748) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64836748
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(c1ccccc1O)N(C)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C16H21NO4/c1-9(10-7-5-6-8-11(10)18)17(4)14(19)12-13(15(20)21)16(12,2)3/h5-9,12-13,18H,1-4H3,(H,20,21)
InChIKeyQSMDROXIAWRRRH-UHFFFAOYSA-N
XLogP2.27
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64837699
2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-phenylacetamide
CID 60953156
1-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylcyclopentane-1-carboxamide
CID 54874342
(3R)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide
CID 81128232
2-hydroxy-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61042835
methyl N-[1-(2-hydroxyphenyl)ethyl]-N-methylcarbamate
CID 61044422
N-[1-(2-hydroxyphenyl)ethyl]-N,1-dimethylcyclohexane-1-carboxamide
CID 106827698
N-[1-(2-hydroxyphenyl)ethyl]-N,4-dimethylpyrrolidine-3-carboxamide
CID 63716151
4-hydroxy-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 54874282
3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837451
2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N,3,3-trimethylbutanamide
CID 76894927
(2R)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N,3,3-trimethylbutanamide
CID 103929396

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64836748) is 3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(c1ccccc1O)N(C)C(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QSMDROXIAWRRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-9(10-7-5-6-8-11(10)18)17(4)14(19)12-13(15(20)21)16(12,2)3/h5-9,12-13,18H,1-4H3,(H,20,21).
What are the key properties of 3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyphenyl)ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64836748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).