ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate

C20H27N3O4 — CID 118998293

IUPACethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1
InChIInChI=1S/C20H27N3O4/c1-5-26-18(24)17-21-15-7-6-14(12-16(15)22-17)13-8-10-23(11-9-13)19(25)27-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,21,22)
InChIKeyHYMKJLZRDUHTPV-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.85
Rot. Bonds3

About ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate

ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate (PubChem CID 118998293) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate
PubChem CID118998293
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1
InChIInChI=1S/C20H27N3O4/c1-5-26-18(24)17-21-15-7-6-14(12-16(15)22-17)13-8-10-23(11-9-13)19(25)27-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,21,22)
InChIKeyHYMKJLZRDUHTPV-UHFFFAOYSA-N
XLogP3.85
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(6-cyclopropyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 58548451
tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate
CID 118397048
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate
CID 67465738
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 177168423
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
tert-butyl 4-(2-amino-7-fluoro-3H-benzimidazol-5-yl)piperidine-1-carboxylate
CID 172553980
tert-butyl N-[(6-cyclopropyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 144734219
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate
CID 113223911

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate?
The IUPAC name of ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate (CID 118998293) is ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate?
The canonical SMILES for ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate is CCOC(=O)c1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.
What is the InChIKey of ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate?
The InChIKey is HYMKJLZRDUHTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-26-18(24)17-21-15-7-6-14(12-16(15)22-17)13-8-10-23(11-9-13)19(25)27-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,21,22).
What are the key properties of ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate?
ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 118998293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).