cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid

C19H23N3O3 — CID 167744160

IUPACcis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]1C(=O)N1CCC(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C19H23N3O3/c23-18(13-5-6-14(13)19(24)25)22-9-7-12(8-10-22)11-17-20-15-3-1-2-4-16(15)21-17/h1-4,12-14H,5-11H2,(H,20,21)(H,24,25)/t13-,14+/m0/s1
InChIKeyKAZPOBINQNKIJL-UONOGXRCSA-N
MW341.41 g/mol
LogP2.45
Rot. Bonds4

About cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid

cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 167744160) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID167744160
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namecis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]1C(=O)N1CCC(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C19H23N3O3/c23-18(13-5-6-14(13)19(24)25)22-9-7-12(8-10-22)11-17-20-15-3-1-2-4-16(15)21-17/h1-4,12-14H,5-11H2,(H,20,21)(H,24,25)/t13-,14+/m0/s1
InChIKeyKAZPOBINQNKIJL-UONOGXRCSA-N
XLogP2.45
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
4-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 18378994
[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 128903538
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015039
2-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-carbamoylacetamide
CID 122155584
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 96580580
[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(4-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 136548898
2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 14012861
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72884913
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 125418732
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 167744160) is cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@@H]1C(=O)N1CCC(Cc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is KAZPOBINQNKIJL-UONOGXRCSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-18(13-5-6-14(13)19(24)25)22-9-7-12(8-10-22)11-17-20-15-3-1-2-4-16(15)21-17/h1-4,12-14H,5-11H2,(H,20,21)(H,24,25)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167744160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).