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

C17H22N4O4 — CID 133125743

IUPAC(3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1ncc(CN2C[C@H]3CN(C(=O)C4CC4)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C17H22N4O4/c1-25-16-18-4-11(5-19-16)6-20-7-13-8-21(14(22)12-2-3-12)10-17(13,9-20)15(23)24/h4-5,12-13H,2-3,6-10H2,1H3,(H,23,24)/t13-,17-/m0/s1
InChIKeyOQGLNBAXRIQGIE-GUYCJALGSA-N
MW346.39 g/mol
LogP0.24
Rot. Bonds5

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

(3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133125743) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133125743
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1ncc(CN2C[C@H]3CN(C(=O)C4CC4)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C17H22N4O4/c1-25-16-18-4-11(5-19-16)6-20-7-13-8-21(14(22)12-2-3-12)10-17(13,9-20)15(23)24/h4-5,12-13H,2-3,6-10H2,1H3,(H,23,24)/t13-,17-/m0/s1
InChIKeyOQGLNBAXRIQGIE-GUYCJALGSA-N
XLogP0.24
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-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-(cyclopropylcarbonyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
CID 50948185
(3aR*,6aR*)-2-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-5-(3-methoxypropyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72862590
(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56910356
(3aS*,6aS*)-2-(cyclopropylmethyl)-5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 70778220
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72845372
(3aS*,6aS*)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133121821
(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133130279
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155832539
(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-ethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155854501
5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156603918
(3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-(2,5-dimethylpyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 50952540
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50956540

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133125743) is (3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COc1ncc(CN2C[C@H]3CN(C(=O)C4CC4)C[C@@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OQGLNBAXRIQGIE-GUYCJALGSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-25-16-18-4-11(5-19-16)6-20-7-13-8-21(14(22)12-2-3-12)10-17(13,9-20)15(23)24/h4-5,12-13H,2-3,6-10H2,1H3,(H,23,24)/t13-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133125743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).