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

C16H21N3O3 — CID 125416749

IUPAC2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCOc1cccc2[nH]c(C[C@H]3CNCC[C@H]3CC(=O)O)nc12
InChIInChI=1S/C16H21N3O3/c1-22-13-4-2-3-12-16(13)19-14(18-12)7-11-9-17-6-5-10(11)8-15(20)21/h2-4,10-11,17H,5-9H2,1H3,(H,18,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyCXUQWORYNREGOL-QWRGUYRKSA-N
MW303.36 g/mol
LogP1.81
Rot. Bonds5

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

2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 125416749) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID125416749
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCOc1cccc2[nH]c(C[C@H]3CNCC[C@H]3CC(=O)O)nc12
InChIInChI=1S/C16H21N3O3/c1-22-13-4-2-3-12-16(13)19-14(18-12)7-11-9-17-6-5-10(11)8-15(20)21/h2-4,10-11,17H,5-9H2,1H3,(H,18,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyCXUQWORYNREGOL-QWRGUYRKSA-N
XLogP1.81
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 125416749) is 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is COc1cccc2[nH]c(C[C@H]3CNCC[C@H]3CC(=O)O)nc12.
What is the InChIKey of 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is CXUQWORYNREGOL-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-22-13-4-2-3-12-16(13)19-14(18-12)7-11-9-17-6-5-10(11)8-15(20)21/h2-4,10-11,17H,5-9H2,1H3,(H,18,19)(H,20,21)/t10-,11-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 303.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 125416749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).