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

C16H21NO4 — CID 64837104

IUPAC3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOCc1ccccc1CNC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C16H21NO4/c1-16(2)12(13(16)15(19)20)14(18)17-8-10-6-4-5-7-11(10)9-21-3/h4-7,12-13H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJBMMWLNITFDBNF-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.81
Rot. Bonds6

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

3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64837104) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64837104
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOCc1ccccc1CNC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C16H21NO4/c1-16(2)12(13(16)15(19)20)14(18)17-8-10-6-4-5-7-11(10)9-21-3/h4-7,12-13H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJBMMWLNITFDBNF-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114331312
N-[[2-(methoxymethyl)phenyl]methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 134023213
cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389102
cis-(1R,3S)-2,2-dimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122065237
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 110924335
cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066120
2-amino-N-[[2-(methoxymethyl)phenyl]methyl]-2-phenylacetamide
CID 60924991
2-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 60737939
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
(1R)-N-[[2-(methoxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 32601690
1-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 62359144

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64837104) is 3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COCc1ccccc1CNC(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JBMMWLNITFDBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)12(13(16)15(19)20)14(18)17-8-10-6-4-5-7-11(10)9-21-3/h4-7,12-13H,8-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64837104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).