2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C22H30N4O5 — CID 175792734

IUPAC2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nc3ccc(C(=O)O)cc3n2C[C@@H]2CCO2)CC1
InChIInChI=1S/C22H30N4O5/c1-22(2,3)31-21(29)25-9-7-24(8-10-25)14-19-23-17-5-4-15(20(27)28)12-18(17)26(19)13-16-6-11-30-16/h4-5,12,16H,6-11,13-14H2,1-3H3,(H,27,28)/t16-/m0/s1
InChIKeyLRLXLFUCHFTIBF-INIZCTEOSA-N
MW430.51 g/mol
LogP2.58
Rot. Bonds5

About 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175792734) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID175792734
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nc3ccc(C(=O)O)cc3n2C[C@@H]2CCO2)CC1
InChIInChI=1S/C22H30N4O5/c1-22(2,3)31-21(29)25-9-7-24(8-10-25)14-19-23-17-5-4-15(20(27)28)12-18(17)26(19)13-16-6-11-30-16/h4-5,12,16H,6-11,13-14H2,1-3H3,(H,27,28)/t16-/m0/s1
InChIKeyLRLXLFUCHFTIBF-INIZCTEOSA-N
XLogP2.58
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601715
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939
CID 164601686
CID 164601686
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
2-[[4-[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601670
tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 163230726
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442644
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737447
3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 175442549

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175792734) is 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CCN(Cc2nc3ccc(C(=O)O)cc3n2C[C@@H]2CCO2)CC1.
What is the InChIKey of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is LRLXLFUCHFTIBF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-22(2,3)31-21(29)25-9-7-24(8-10-25)14-19-23-17-5-4-15(20(27)28)12-18(17)26(19)13-16-6-11-30-16/h4-5,12,16H,6-11,13-14H2,1-3H3,(H,27,28)/t16-/m0/s1.
What are the key properties of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 430.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175792734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).