2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C20H27N3O3 — CID 125416733

IUPAC2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2nc(C[C@H]3CN(CC4CC4)CC[C@H]3CC(=O)O)[nH]c2c1
InChIInChI=1S/C20H27N3O3/c1-26-16-4-5-17-18(10-16)22-19(21-17)8-15-12-23(11-13-2-3-13)7-6-14(15)9-20(24)25/h4-5,10,13-15H,2-3,6-9,11-12H2,1H3,(H,21,22)(H,24,25)/t14-,15-/m0/s1
InChIKeyCFZHGUFVESMBFX-GJZGRUSLSA-N
MW357.45 g/mol
LogP2.94
Rot. Bonds7

About 2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 125416733) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID125416733
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2nc(C[C@H]3CN(CC4CC4)CC[C@H]3CC(=O)O)[nH]c2c1
InChIInChI=1S/C20H27N3O3/c1-26-16-4-5-17-18(10-16)22-19(21-17)8-15-12-23(11-13-2-3-13)7-6-14(15)9-20(24)25/h4-5,10,13-15H,2-3,6-9,11-12H2,1H3,(H,21,22)(H,24,25)/t14-,15-/m0/s1
InChIKeyCFZHGUFVESMBFX-GJZGRUSLSA-N
XLogP2.94
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 125416733) is 2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is COc1ccc2nc(C[C@H]3CN(CC4CC4)CC[C@H]3CC(=O)O)[nH]c2c1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is CFZHGUFVESMBFX-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-26-16-4-5-17-18(10-16)22-19(21-17)8-15-12-23(11-13-2-3-13)7-6-14(15)9-20(24)25/h4-5,10,13-15H,2-3,6-9,11-12H2,1H3,(H,21,22)(H,24,25)/t14-,15-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 357.45 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 125416733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).