1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride

C27H39ClN2O6 — CID 118088905

IUPAC1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOCC(COCC)OC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)ccc2o1.Cl
InChIInChI=1S/C27H38N2O6.ClH/c1-3-32-16-21(17-33-4-2)34-27(31)24-15-19-14-20(10-11-23(19)35-24)29-26(30)25-22(12-13-28-25)18-8-6-5-7-9-18;/h10-11,14-15,18,21-22,25,28H,3-9,12-13,16-17H2,1-2H3,(H,29,30);1H/t22-,25-;/m0./s1
InChIKeyIEHQBVMPOBPHJH-YSCHMLPRSA-N
MW523.07 g/mol
LogP4.95
Rot. Bonds11

About 1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride

1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 118088905) has the molecular formula C27H39ClN2O6 and a molecular weight of 523.07 g/mol. Its IUPAC name is 1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID118088905
Molecular FormulaC27H39ClN2O6
Molecular Weight523.07 g/mol
Exact Mass522.25
IUPAC Name1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOCC(COCC)OC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)ccc2o1.Cl
InChIInChI=1S/C27H38N2O6.ClH/c1-3-32-16-21(17-33-4-2)34-27(31)24-15-19-14-20(10-11-23(19)35-24)29-26(30)25-22(12-13-28-25)18-8-6-5-7-9-18;/h10-11,14-15,18,21-22,25,28H,3-9,12-13,16-17H2,1-2H3,(H,29,30);1H/t22-,25-;/m0./s1
InChIKeyIEHQBVMPOBPHJH-YSCHMLPRSA-N
XLogP4.95
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.07
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409953
3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089212
(2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118089586
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118090036
(2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118090070
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 126493458
methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
CID 118088806
ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate
CID 118247308
5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride
CID 118088689
ethyl 3-chloro-6-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 130409744
4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 118101089
(2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide
CID 126493482

Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of 1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride (CID 118088905) is 1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for 1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for 1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride is CCOCC(COCC)OC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)ccc2o1.Cl.
What is the InChIKey of 1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is IEHQBVMPOBPHJH-YSCHMLPRSA-N. The full InChI is InChI=1S/C27H38N2O6.ClH/c1-3-32-16-21(17-33-4-2)34-27(31)24-15-19-14-20(10-11-23(19)35-24)29-26(30)25-22(12-13-28-25)18-8-6-5-7-9-18;/h10-11,14-15,18,21-22,25,28H,3-9,12-13,16-17H2,1-2H3,(H,29,30);1H/t22-,25-;/m0./s1.
What are the key properties of 1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride?
1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 523.07 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 118088905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).