3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid

C19H23N3O3 — CID 97196298

IUPAC3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(C(=O)CCCn3ccnc3)C2)c1
InChIInChI=1S/C19H23N3O3/c23-18(7-3-9-21-11-8-20-14-21)22-10-2-6-17(13-22)15-4-1-5-16(12-15)19(24)25/h1,4-5,8,11-12,14,17H,2-3,6-7,9-10,13H2,(H,24,25)/t17-/m1/s1
InChIKeyUMHWFXNIXXPVLH-QGZVFWFLSA-N
MW341.41 g/mol
LogP2.77
Rot. Bonds6

About 3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid

3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid (PubChem CID 97196298) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid
PubChem CID97196298
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(C(=O)CCCn3ccnc3)C2)c1
InChIInChI=1S/C19H23N3O3/c23-18(7-3-9-21-11-8-20-14-21)22-10-2-6-17(13-22)15-4-1-5-16(12-15)19(24)25/h1,4-5,8,11-12,14,17H,2-3,6-7,9-10,13H2,(H,24,25)/t17-/m1/s1
InChIKeyUMHWFXNIXXPVLH-QGZVFWFLSA-N
XLogP2.77
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid
CID 97207996
3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 72873518
3-[(3S)-1-(3-morpholin-4-ylpropanoyl)piperidin-3-yl]benzoic acid
CID 97205647
3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97200814
4-imidazol-1-yl-1-[(3S)-3-(1H-pyrazolo[5,4-b]pyridin-6-yl)piperidin-1-yl]butan-1-one
CID 124980416
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-imidazol-1-yl-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124966328
3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 97190325
3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 72878294
3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]benzoic acid
CID 72840586
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 70707433
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid (CID 97196298) is 3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid is O=C(O)c1cccc([C@@H]2CCCN(C(=O)CCCn3ccnc3)C2)c1.
What is the InChIKey of 3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid?
The InChIKey is UMHWFXNIXXPVLH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-18(7-3-9-21-11-8-20-14-21)22-10-2-6-17(13-22)15-4-1-5-16(12-15)19(24)25/h1,4-5,8,11-12,14,17H,2-3,6-7,9-10,13H2,(H,24,25)/t17-/m1/s1.
What are the key properties of 3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid?
3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97196298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).