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

C22H23FN2O5 — CID 95064018

IUPAC4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)O)cc2NC(=O)c2ccccc2F)C1
InChIInChI=1S/C22H23FN2O5/c1-2-30-22(29)15-6-5-11-25(13-15)19-10-9-14(21(27)28)12-18(19)24-20(26)16-7-3-4-8-17(16)23/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,24,26)(H,27,28)/t15-/m1/s1
InChIKeyGQHAFJILDYPDHA-OAHLLOKOSA-N
MW414.43 g/mol
LogP3.56
Rot. Bonds6

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

4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid (PubChem CID 95064018) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid
PubChem CID95064018
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)O)cc2NC(=O)c2ccccc2F)C1
InChIInChI=1S/C22H23FN2O5/c1-2-30-22(29)15-6-5-11-25(13-15)19-10-9-14(21(27)28)12-18(19)24-20(26)16-7-3-4-8-17(16)23/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,24,26)(H,27,28)/t15-/m1/s1
InChIKeyGQHAFJILDYPDHA-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

3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 53052820
4-(4-ethoxycarbonylpiperidin-1-yl)-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 53052912
3-[(4-chlorobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064002
3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064070
3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92888037
4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 92888041
3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064032
4-(4-cyclohexylpiperazin-1-yl)-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 46285283
5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054136
5-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054137
3-[(2-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052916
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid?
The IUPAC name of 4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid (CID 95064018) is 4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid is CCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)O)cc2NC(=O)c2ccccc2F)C1.
What is the InChIKey of 4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid?
The InChIKey is GQHAFJILDYPDHA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-2-30-22(29)15-6-5-11-25(13-15)19-10-9-14(21(27)28)12-18(19)24-20(26)16-7-3-4-8-17(16)23/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,24,26)(H,27,28)/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid?
4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-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 4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 95064018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).