dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate

C23H30N2O6 — CID 98544003

IUPACdimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@H](C)[C@@H]3C)C2)cc(C(=O)OC)c1
InChIInChI=1S/C23H30N2O6/c1-13-6-5-7-19(14(13)2)25-12-17(11-20(25)26)21(27)24-18-9-15(22(28)30-3)8-16(10-18)23(29)31-4/h8-10,13-14,17,19H,5-7,11-12H2,1-4H3,(H,24,27)/t13-,14-,17+,19+/m0/s1
InChIKeyKPXKEYGMVTYBJQ-OJFPTFHUSA-N
MW430.50 g/mol
LogP2.87
Rot. Bonds5

About dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 98544003) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID98544003
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Namedimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@H](C)[C@@H]3C)C2)cc(C(=O)OC)c1
InChIInChI=1S/C23H30N2O6/c1-13-6-5-7-19(14(13)2)25-12-17(11-20(25)26)21(27)24-18-9-15(22(28)30-3)8-16(10-18)23(29)31-4/h8-10,13-14,17,19H,5-7,11-12H2,1-4H3,(H,24,27)/t13-,14-,17+,19+/m0/s1
InChIKeyKPXKEYGMVTYBJQ-OJFPTFHUSA-N
XLogP2.87
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 42916396
1-(2,3-dimethylcyclohexyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17481851
(3R)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11928680
(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11937728
(3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 100848200
(3R)-N-[4-(diethylcarbamoyl)phenyl]-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 11928640
dimethyl 5-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 55604851
(3S)-N'-(cyclohexanecarbonyl)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbohydrazide
CID 25388927
(3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11928669
1-(2,3-dimethylcyclohexyl)-5-oxo-N-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 42916132
methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 40636618
dimethyl 5-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 17187473

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate (CID 98544003) is dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@H](C)[C@@H]3C)C2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is KPXKEYGMVTYBJQ-OJFPTFHUSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-13-6-5-7-19(14(13)2)25-12-17(11-20(25)26)21(27)24-18-9-15(22(28)30-3)8-16(10-18)23(29)31-4/h8-10,13-14,17,19H,5-7,11-12H2,1-4H3,(H,24,27)/t13-,14-,17+,19+/m0/s1.
What are the key properties of dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 430.50 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 98544003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).