(1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid

C21H22FNO6 — CID 147210714

IUPAC(1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2C[C@]2(Cc2ccc(O)c(F)c2)C(=O)O)c(OC)c1
InChIInChI=1S/C21H22FNO6/c1-28-14-5-4-13(18(8-14)29-2)11-23-19(25)15-10-21(15,20(26)27)9-12-3-6-17(24)16(22)7-12/h3-8,15,24H,9-11H2,1-2H3,(H,23,25)(H,26,27)/t15?,21-/m0/s1
InChIKeyCFDKWMSLUHTDCZ-FXMQYSIJSA-N
MW403.41 g/mol
LogP2.50
Rot. Bonds8

About (1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid

(1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 147210714) has the molecular formula C21H22FNO6 and a molecular weight of 403.41 g/mol. Its IUPAC name is (1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID147210714
Molecular FormulaC21H22FNO6
Molecular Weight403.41 g/mol
Exact Mass403.14
IUPAC Name(1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2C[C@]2(Cc2ccc(O)c(F)c2)C(=O)O)c(OC)c1
InChIInChI=1S/C21H22FNO6/c1-28-14-5-4-13(18(8-14)29-2)11-23-19(25)15-10-21(15,20(26)27)9-12-3-6-17(24)16(22)7-12/h3-8,15,24H,9-11H2,1-2H3,(H,23,25)(H,26,27)/t15?,21-/m0/s1
InChIKeyCFDKWMSLUHTDCZ-FXMQYSIJSA-N
XLogP2.50
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid (CID 147210714) is (1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid is COc1ccc(CNC(=O)C2C[C@]2(Cc2ccc(O)c(F)c2)C(=O)O)c(OC)c1.
What is the InChIKey of (1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is CFDKWMSLUHTDCZ-FXMQYSIJSA-N. The full InChI is InChI=1S/C21H22FNO6/c1-28-14-5-4-13(18(8-14)29-2)11-23-19(25)15-10-21(15,20(26)27)9-12-3-6-17(24)16(22)7-12/h3-8,15,24H,9-11H2,1-2H3,(H,23,25)(H,26,27)/t15?,21-/m0/s1.
What are the key properties of (1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid?
(1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 403.41 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1-[(3-fluoro-4-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 147210714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).