ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate

C24H35N3O3 — CID 10525802

IUPACethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CC2CCCCCCC2)CC[C@H]1n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C24H35N3O3/c1-2-30-23(28)19-17-26(16-18-10-6-4-3-5-7-11-18)15-14-21(19)27-22-13-9-8-12-20(22)25-24(27)29/h8-9,12-13,18-19,21H,2-7,10-11,14-17H2,1H3,(H,25,29)/t19-,21-/m1/s1
InChIKeyLLYDIELIWKVITM-TZIWHRDSSA-N
MW413.56 g/mol
LogP4.12
Rot. Bonds5

About ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate

ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate (PubChem CID 10525802) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
PubChem CID10525802
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Nameethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CC2CCCCCCC2)CC[C@H]1n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C24H35N3O3/c1-2-30-23(28)19-17-26(16-18-10-6-4-3-5-7-11-18)15-14-21(19)27-22-13-9-8-12-20(22)25-24(27)29/h8-9,12-13,18-19,21H,2-7,10-11,14-17H2,1H3,(H,25,29)/t19-,21-/m1/s1
InChIKeyLLYDIELIWKVITM-TZIWHRDSSA-N
XLogP4.12
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate with MolForge

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Related Compounds

3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 15908038
ethyl 1-(cyclobutylmethyl)-4-hydroxypiperidine-3-carboxylate
CID 167433190
1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate
CID 11999570
3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21186503
3-[1-[[3-(aminomethyl)cyclohexyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968406
ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 139908801
ethyl 4-[[(3S)-3-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 72544272
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
ethyl 2-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylcarbamoylamino]acetate
CID 53470248
N-(cyclopentylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 172967857
1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 45269626

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate (CID 10525802) is ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(CC2CCCCCCC2)CC[C@H]1n1c(=O)[nH]c2ccccc21.
What is the InChIKey of ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate?
The InChIKey is LLYDIELIWKVITM-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-2-30-23(28)19-17-26(16-18-10-6-4-3-5-7-11-18)15-14-21(19)27-22-13-9-8-12-20(22)25-24(27)29/h8-9,12-13,18-19,21H,2-7,10-11,14-17H2,1H3,(H,25,29)/t19-,21-/m1/s1.
What are the key properties of ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate?
ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate is sourced from PubChem (CID 10525802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).