5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid

C22H23FN2O5 — CID 95054136

IUPAC5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)O)c2)C1
InChIInChI=1S/C22H23FN2O5/c1-2-30-22(29)15-4-3-11-25(13-15)17-9-10-19(18(12-17)21(27)28)24-20(26)14-5-7-16(23)8-6-14/h5-10,12,15H,2-4,11,13H2,1H3,(H,24,26)(H,27,28)/t15-/m1/s1
InChIKeySXGRJADWVFVJKX-OAHLLOKOSA-N
MW414.43 g/mol
LogP3.56
Rot. Bonds6

About 5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid

5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid (PubChem CID 95054136) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is 5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
PubChem CID95054136
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)O)c2)C1
InChIInChI=1S/C22H23FN2O5/c1-2-30-22(29)15-4-3-11-25(13-15)17-9-10-19(18(12-17)21(27)28)24-20(26)14-5-7-16(23)8-6-14/h5-10,12,15H,2-4,11,13H2,1H3,(H,24,26)(H,27,28)/t15-/m1/s1
InChIKeySXGRJADWVFVJKX-OAHLLOKOSA-N
XLogP3.56
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054137
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 95075646
2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95054138
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
5-(4-carbamoylpiperidin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782723
2-[(4-fluorobenzoyl)amino]-5-(4-methylpiperidin-1-yl)benzoic acid
CID 50782697
2-(3-ethoxycarbonylpiperidin-1-yl)-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094003
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782098
3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064070
3-[(4-chlorobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064002
4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 95064018

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid?
The IUPAC name of 5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid (CID 95054136) is 5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid is CCOC(=O)[C@@H]1CCCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)O)c2)C1.
What is the InChIKey of 5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid?
The InChIKey is SXGRJADWVFVJKX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-2-30-22(29)15-4-3-11-25(13-15)17-9-10-19(18(12-17)21(27)28)24-20(26)14-5-7-16(23)8-6-14/h5-10,12,15H,2-4,11,13H2,1H3,(H,24,26)(H,27,28)/t15-/m1/s1.
What are the key properties of 5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid?
5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid has a molecular weight of 414.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 95054136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).