2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid

C20H21NO4 — CID 136584706

IUPAC2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid
SMILESCCO[C@@]1(C)C[C@H]1NC(=O)c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C20H21NO4/c1-3-25-20(2)12-17(20)21-18(22)15-10-6-4-8-13(15)14-9-5-7-11-16(14)19(23)24/h4-11,17H,3,12H2,1-2H3,(H,21,22)(H,23,24)/t17-,20+/m1/s1
InChIKeyDSRNEYAKZNQCBS-XLIONFOSSA-N
MW339.39 g/mol
LogP3.35
Rot. Bonds6

About 2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid

2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid (PubChem CID 136584706) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid
PubChem CID136584706
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid
SMILESCCO[C@@]1(C)C[C@H]1NC(=O)c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C20H21NO4/c1-3-25-20(2)12-17(20)21-18(22)15-10-6-4-8-13(15)14-9-5-7-11-16(14)19(23)24/h4-11,17H,3,12H2,1-2H3,(H,21,22)(H,23,24)/t17-,20+/m1/s1
InChIKeyDSRNEYAKZNQCBS-XLIONFOSSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2-carboxyphenyl)benzoic acid;cobalt
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2-(2-propanoylphenyl)benzoic acid
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acetic acid;2-(2-carboxyphenyl)benzoic acid;propanoic acid
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CID 136582971
2-[2-[(4-acetamidophenyl)carbamoyl]phenyl]benzoic acid
CID 1113667
2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid
CID 102106648
2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 125120548
2-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]ethyl]benzoic acid
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2-[2-[(2-methylphenyl)carbamoyl]phenyl]benzoic acid
CID 777419
2-[[(1-methylcyclopropyl)amino]methyl]benzoic acid
CID 103264014

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid (CID 136584706) is 2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid is CCO[C@@]1(C)C[C@H]1NC(=O)c1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid?
The InChIKey is DSRNEYAKZNQCBS-XLIONFOSSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-25-20(2)12-17(20)21-18(22)15-10-6-4-8-13(15)14-9-5-7-11-16(14)19(23)24/h4-11,17H,3,12H2,1-2H3,(H,21,22)(H,23,24)/t17-,20+/m1/s1.
What are the key properties of 2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid?
2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,2S)-2-ethoxy-2-methylcyclopropyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 136584706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).