3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid

C21H19NO5 — CID 102333830

IUPAC3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H19NO5/c1-21(2)17(19(23)24)18(21)20(25)27-16(12-22)13-7-6-10-15(11-13)26-14-8-4-3-5-9-14/h3-11,16-18H,1-2H3,(H,23,24)/t16-,17?,18?/m1/s1
InChIKeyYFHGKXJDTGRHJZ-WWDZGPRUSA-N
MW365.39 g/mol
LogP3.94
Rot. Bonds6

About 3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 102333830) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID102333830
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H19NO5/c1-21(2)17(19(23)24)18(21)20(25)27-16(12-22)13-7-6-10-15(11-13)26-14-8-4-3-5-9-14/h3-11,16-18H,1-2H3,(H,23,24)/t16-,17?,18?/m1/s1
InChIKeyYFHGKXJDTGRHJZ-WWDZGPRUSA-N
XLogP3.94
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 118041385
cis-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
CID 87601636
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140550025
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[(1S)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylate
CID 124596611
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89060339
[(S)-cyano-(3-phenoxyphenyl)methyl] (3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
CID 70593459
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3-oxo-3-phenoxyprop-1-enyl)cyclopropane-1-carboxylate
CID 54057178

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid (CID 102333830) is 3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YFHGKXJDTGRHJZ-WWDZGPRUSA-N. The full InChI is InChI=1S/C21H19NO5/c1-21(2)17(19(23)24)18(21)20(25)27-16(12-22)13-7-6-10-15(11-13)26-14-8-4-3-5-9-14/h3-11,16-18H,1-2H3,(H,23,24)/t16-,17?,18?/m1/s1.
What are the key properties of 3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 102333830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).