[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

C25H32N2O5 — CID 118090036

IUPAC[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESO=C(OC[C@@H]1CCCO1)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)ccc2o1
InChIInChI=1S/C25H32N2O5/c28-24(23-20(10-11-26-23)16-5-2-1-3-6-16)27-18-8-9-21-17(13-18)14-22(32-21)25(29)31-15-19-7-4-12-30-19/h8-9,13-14,16,19-20,23,26H,1-7,10-12,15H2,(H,27,28)/t19-,20-,23-/m0/s1
InChIKeyCUCOCDCQCNUFKC-JTAQYXEDSA-N
MW440.54 g/mol
LogP4.27
Rot. Bonds6

About [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118090036) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
PubChem CID118090036
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESO=C(OC[C@@H]1CCCO1)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)ccc2o1
InChIInChI=1S/C25H32N2O5/c28-24(23-20(10-11-26-23)16-5-2-1-3-6-16)27-18-8-9-21-17(13-18)14-22(32-21)25(29)31-15-19-7-4-12-30-19/h8-9,13-14,16,19-20,23,26H,1-7,10-12,15H2,(H,27,28)/t19-,20-,23-/m0/s1
InChIKeyCUCOCDCQCNUFKC-JTAQYXEDSA-N
XLogP4.27
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
CID 118088905
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409988
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 126493458
4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 118101089
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
(2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide
CID 126493482
(2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 118088824
(2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118090070
(2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118089586

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 118090036) is [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is O=C(OC[C@@H]1CCCO1)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)ccc2o1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is CUCOCDCQCNUFKC-JTAQYXEDSA-N. The full InChI is InChI=1S/C25H32N2O5/c28-24(23-20(10-11-26-23)16-5-2-1-3-6-16)27-18-8-9-21-17(13-18)14-22(32-21)25(29)31-15-19-7-4-12-30-19/h8-9,13-14,16,19-20,23,26H,1-7,10-12,15H2,(H,27,28)/t19-,20-,23-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118090036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).