2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid

C22H29N3O3 — CID 125418732

IUPAC2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C22H29N3O3/c26-21(27)13-16-10-11-25(22(28)15-6-2-1-3-7-15)14-17(16)12-20-23-18-8-4-5-9-19(18)24-20/h4-5,8-9,15-17H,1-3,6-7,10-14H2,(H,23,24)(H,26,27)/t16-,17-/m0/s1
InChIKeyXURSDBFQURWLQQ-IRXDYDNUSA-N
MW383.49 g/mol
LogP3.63
Rot. Bonds5

About 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid (PubChem CID 125418732) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
PubChem CID125418732
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C22H29N3O3/c26-21(27)13-16-10-11-25(22(28)15-6-2-1-3-7-15)14-17(16)12-20-23-18-8-4-5-9-19(18)24-20/h4-5,8-9,15-17H,1-3,6-7,10-14H2,(H,23,24)(H,26,27)/t16-,17-/m0/s1
InChIKeyXURSDBFQURWLQQ-IRXDYDNUSA-N
XLogP3.63
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-(cyclohexanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799336
2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162832400
2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800121
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 125418739
2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 162799605
2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800056
2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid
CID 162799563
2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 125417903
2-[1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 162799904
2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 162815057
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 96580580

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid (CID 125418732) is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1Cc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid?
The InChIKey is XURSDBFQURWLQQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-21(27)13-16-10-11-25(22(28)15-6-2-1-3-7-15)14-17(16)12-20-23-18-8-4-5-9-19(18)24-20/h4-5,8-9,15-17H,1-3,6-7,10-14H2,(H,23,24)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid has a molecular weight of 383.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 125418732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).