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

C22H23BrN2O5 — CID 95064070

IUPAC3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C22H23BrN2O5/c1-2-30-22(29)16-4-3-11-25(13-16)19-10-7-15(21(27)28)12-18(19)24-20(26)14-5-8-17(23)9-6-14/h5-10,12,16H,2-4,11,13H2,1H3,(H,24,26)(H,27,28)/t16-/m1/s1
InChIKeyLRYTZGHXSJHTQZ-MRXNPFEDSA-N
MW475.34 g/mol
LogP4.18
Rot. Bonds6

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

3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid (PubChem CID 95064070) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is 3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
PubChem CID95064070
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C22H23BrN2O5/c1-2-30-22(29)16-4-3-11-25(13-16)19-10-7-15(21(27)28)12-18(19)24-20(26)14-5-8-17(23)9-6-14/h5-10,12,16H,2-4,11,13H2,1H3,(H,24,26)(H,27,28)/t16-/m1/s1
InChIKeyLRYTZGHXSJHTQZ-MRXNPFEDSA-N
XLogP4.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064002
3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 53052820
4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 95064018
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 92888041
ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110471
3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92888037
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
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
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
4-(4-ethoxycarbonylpiperidin-1-yl)-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 53052912

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid (CID 95064070) is 3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid is CCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The InChIKey is LRYTZGHXSJHTQZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23BrN2O5/c1-2-30-22(29)16-4-3-11-25(13-16)19-10-7-15(21(27)28)12-18(19)24-20(26)14-5-8-17(23)9-6-14/h5-10,12,16H,2-4,11,13H2,1H3,(H,24,26)(H,27,28)/t16-/m1/s1.
What are the key properties of 3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid has a molecular weight of 475.34 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 95064070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).