(3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C14H20N4O3 — CID 133121989

IUPAC(3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@H]2CN(c3ncc(OC)cn3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H20N4O3/c1-3-17-6-10-7-18(9-14(10,8-17)12(19)20)13-15-4-11(21-2)5-16-13/h4-5,10H,3,6-9H2,1-2H3,(H,19,20)/t10-,14-/m0/s1
InChIKeyBKQTUOULZRBPGD-HZMBPMFUSA-N
MW292.34 g/mol
LogP0.33
Rot. Bonds4

About (3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133121989) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133121989
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@H]2CN(c3ncc(OC)cn3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H20N4O3/c1-3-17-6-10-7-18(9-14(10,8-17)12(19)20)13-15-4-11(21-2)5-16-13/h4-5,10H,3,6-9H2,1-2H3,(H,19,20)/t10-,14-/m0/s1
InChIKeyBKQTUOULZRBPGD-HZMBPMFUSA-N
XLogP0.33
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR*,6aR*)-2-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72852007
(3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122092505
(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133134230
(3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 169773601
(3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50981578
(3aS*,6aS*)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72854508
[(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methoxy-2-pyrimidinyl)-3-pyrrolidinyl]methanol
CID 72865166
(3aS*,6aS*)-2-(N,N-dimethylglycyl)-5-(5-methoxy-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72889134
(3aR,6aR)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72919396
(3S,4S)-1-(5-methoxypyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
CID 72936986
(3aR*,6aR*)-2-(2-aminopyrimidin-4-yl)-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 74234445
3-(5-Methoxypyrimidin-2-yl)-2-methylpropanoic acid
CID 84773888

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133121989) is (3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCN1C[C@H]2CN(c3ncc(OC)cn3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BKQTUOULZRBPGD-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-3-17-6-10-7-18(9-14(10,8-17)12(19)20)13-15-4-11(21-2)5-16-13/h4-5,10H,3,6-9H2,1-2H3,(H,19,20)/t10-,14-/m0/s1.
What are the key properties of (3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133121989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).