1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid

C16H23N3O7 — CID 175368993

IUPAC1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid
SMILESCCOC(=O)C1(C)CC(CN2C3C(=O)CN(C(=O)O)C3CN2C(=O)O)C1
InChIInChI=1S/C16H23N3O7/c1-3-26-13(21)16(2)4-9(5-16)6-18-12-10(7-19(18)15(24)25)17(14(22)23)8-11(12)20/h9-10,12H,3-8H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYTSYIVQKXVAOAQ-UHFFFAOYSA-N
MW369.37 g/mol
LogP0.48
Rot. Bonds4

About 1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid

1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid (PubChem CID 175368993) has the molecular formula C16H23N3O7 and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid
PubChem CID175368993
Molecular FormulaC16H23N3O7
Molecular Weight369.37 g/mol
Exact Mass369.15
IUPAC Name1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid
SMILESCCOC(=O)C1(C)CC(CN2C3C(=O)CN(C(=O)O)C3CN2C(=O)O)C1
InChIInChI=1S/C16H23N3O7/c1-3-26-13(21)16(2)4-9(5-16)6-18-12-10(7-19(18)15(24)25)17(14(22)23)8-11(12)20/h9-10,12H,3-8H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYTSYIVQKXVAOAQ-UHFFFAOYSA-N
XLogP0.48
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid with MolForge

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Related Compounds

ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 90874771
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl (2S)-2-(2-methylpropyl)-3-oxoazetidine-1-carboxylate
CID 10703159
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
ethyl 3-(methoxymethylidene)-1-methylcyclobutane-1-carboxylate
CID 155591680
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl 3-(dibenzylamino)-1-methylcyclopentane-1-carboxylate
CID 171699728
ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate
CID 174422513

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid?
The IUPAC name of 1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid (CID 175368993) is 1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid.
What is the SMILES notation for 1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid?
The canonical SMILES for 1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid is CCOC(=O)C1(C)CC(CN2C3C(=O)CN(C(=O)O)C3CN2C(=O)O)C1.
What is the InChIKey of 1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid?
The InChIKey is YTSYIVQKXVAOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O7/c1-3-26-13(21)16(2)4-9(5-16)6-18-12-10(7-19(18)15(24)25)17(14(22)23)8-11(12)20/h9-10,12H,3-8H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid?
1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid has a molecular weight of 369.37 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxycarbonyl-3-methylcyclobutyl)methyl]-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-2,4-dicarboxylic acid is sourced from PubChem (CID 175368993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).