3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid

C19H23N3O2 — CID 97207072

IUPAC3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(Cc3nccn3C3CC3)C2)c1
InChIInChI=1S/C19H23N3O2/c23-19(24)15-4-1-3-14(11-15)16-5-2-9-21(12-16)13-18-20-8-10-22(18)17-6-7-17/h1,3-4,8,10-11,16-17H,2,5-7,9,12-13H2,(H,23,24)/t16-/m1/s1
InChIKeyHFOUSESQUJMUCZ-MRXNPFEDSA-N
MW325.41 g/mol
LogP3.30
Rot. Bonds5

About 3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid

3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 97207072) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID97207072
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(Cc3nccn3C3CC3)C2)c1
InChIInChI=1S/C19H23N3O2/c23-19(24)15-4-1-3-14(11-15)16-5-2-9-21(12-16)13-18-20-8-10-22(18)17-6-7-17/h1,3-4,8,10-11,16-17H,2,5-7,9,12-13H2,(H,23,24)/t16-/m1/s1
InChIKeyHFOUSESQUJMUCZ-MRXNPFEDSA-N
XLogP3.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97195148
3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid
CID 72844091
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97199508
3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
CID 97196675
3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97205716
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 72878294
3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97187032
3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
CID 97187424

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid (CID 97207072) is 3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid is O=C(O)c1cccc([C@@H]2CCCN(Cc3nccn3C3CC3)C2)c1.
What is the InChIKey of 3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is HFOUSESQUJMUCZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-19(24)15-4-1-3-14(11-15)16-5-2-9-21(12-16)13-18-20-8-10-22(18)17-6-7-17/h1,3-4,8,10-11,16-17H,2,5-7,9,12-13H2,(H,23,24)/t16-/m1/s1.
What are the key properties of 3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97207072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).