ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate

C21H28N4O3 — CID 118247308

IUPACethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)cc2[nH]1
InChIInChI=1S/C21H28N4O3/c1-2-28-21(27)19-24-16-9-8-14(12-17(16)25-19)23-20(26)18-15(10-11-22-18)13-6-4-3-5-7-13/h8-9,12-13,15,18,22H,2-7,10-11H2,1H3,(H,23,26)(H,24,25)/t15-,18-/m0/s1
InChIKeyWCOKYMWRQCESAH-YJBOKZPZSA-N
MW384.48 g/mol
LogP3.24
Rot. Bonds5

About ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate

ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate (PubChem CID 118247308) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate
PubChem CID118247308
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nameethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)cc2[nH]1
InChIInChI=1S/C21H28N4O3/c1-2-28-21(27)19-24-16-9-8-14(12-17(16)25-19)23-20(26)18-15(10-11-22-18)13-6-4-3-5-7-13/h8-9,12-13,15,18,22H,2-7,10-11H2,1H3,(H,23,26)(H,24,25)/t15-,18-/m0/s1
InChIKeyWCOKYMWRQCESAH-YJBOKZPZSA-N
XLogP3.24
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 126493458
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409953
ethyl 3-chloro-6-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 130409744
methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
CID 118088806
1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
CID 118088905
3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089212
4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 118101089
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118090036
N-(2-chloro-3H-benzimidazol-5-yl)cyclohexanecarboxamide
CID 84581323
(2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 118088824
(2S)-3-cyclohexyl-N-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 130409697
ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate
CID 63357941

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate?
The IUPAC name of ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate (CID 118247308) is ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate?
The canonical SMILES for ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate is CCOC(=O)c1nc2ccc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)cc2[nH]1.
What is the InChIKey of ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate?
The InChIKey is WCOKYMWRQCESAH-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-28-21(27)19-24-16-9-8-14(12-17(16)25-19)23-20(26)18-15(10-11-22-18)13-6-4-3-5-7-13/h8-9,12-13,15,18,22H,2-7,10-11H2,1H3,(H,23,26)(H,24,25)/t15-,18-/m0/s1.
What are the key properties of ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate?
ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 118247308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).