(3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H31N3O4 — CID 56906079

IUPAC(3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@@]2(C(=O)O)CN(CC3CCN(CCOC)CC3)C[C@H]2C1=O
InChIInChI=1S/C18H31N3O4/c1-3-21-13-18(17(23)24)12-20(11-15(18)16(21)22)10-14-4-6-19(7-5-14)8-9-25-2/h14-15H,3-13H2,1-2H3,(H,23,24)/t15-,18-/m0/s1
InChIKeyVWDAEIILULSAPE-YJBOKZPZSA-N
MW353.46 g/mol
LogP0.21
Rot. Bonds7

About (3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56906079) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56906079
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name(3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@@]2(C(=O)O)CN(CC3CCN(CCOC)CC3)C[C@H]2C1=O
InChIInChI=1S/C18H31N3O4/c1-3-21-13-18(17(23)24)12-20(11-15(18)16(21)22)10-14-4-6-19(7-5-14)8-9-25-2/h14-15H,3-13H2,1-2H3,(H,23,24)/t15-,18-/m0/s1
InChIKeyVWDAEIILULSAPE-YJBOKZPZSA-N
XLogP0.21
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133119223
1-(2-methoxyethyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine
CID 167091343
(3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 70717135
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]azepane
CID 47042992
ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378709
ethane;4-ethyl-1-(2-methoxyethyl)piperidine
CID 177021605
(3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133124091
ethane;1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-methylpiperazine
CID 142407871
4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one
CID 168506657
4-methoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895498
ethane;1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-propan-2-ylpiperazine
CID 176581794
1-[4-[[(3R)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 95343221

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56906079) is (3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCN1C[C@@]2(C(=O)O)CN(CC3CCN(CCOC)CC3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is VWDAEIILULSAPE-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-3-21-13-18(17(23)24)12-20(11-15(18)16(21)22)10-14-4-6-19(7-5-14)8-9-25-2/h14-15H,3-13H2,1-2H3,(H,23,24)/t15-,18-/m0/s1.
What are the key properties of (3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56906079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).