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

C16H20N4O4 — CID 50975288

IUPAC(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(N2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)ncn1
InChIInChI=1S/C16H20N4O4/c1-24-13-4-12(17-9-18-13)19-5-11-6-20(14(21)10-2-3-10)8-16(11,7-19)15(22)23/h4,9-11H,2-3,5-8H2,1H3,(H,22,23)/t11-,16-/m1/s1
InChIKeyNXYMIQSAOFAFML-BDJLRTHQSA-N
MW332.36 g/mol
LogP0.24
Rot. Bonds4

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

(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50975288) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50975288
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(N2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)ncn1
InChIInChI=1S/C16H20N4O4/c1-24-13-4-12(17-9-18-13)19-5-11-6-20(14(21)10-2-3-10)8-16(11,7-19)15(22)23/h4,9-11H,2-3,5-8H2,1H3,(H,22,23)/t11-,16-/m1/s1
InChIKeyNXYMIQSAOFAFML-BDJLRTHQSA-N
XLogP0.24
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401755
2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide
CID 97413119
(3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422256
(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127022911
1-(6-Methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66318062
(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
(3S,4S)-1-(6-methoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063812
(3S,4S)-1-[(6-methoxypyrimidin-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122088002
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155847699
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155849163
N-[[(3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155854549
2-[[(3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155861413

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50975288) is (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COc1cc(N2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)ncn1.
What is the InChIKey of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is NXYMIQSAOFAFML-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-24-13-4-12(17-9-18-13)19-5-11-6-20(14(21)10-2-3-10)8-16(11,7-19)15(22)23/h4,9-11H,2-3,5-8H2,1H3,(H,22,23)/t11-,16-/m1/s1.
What are the key properties of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50975288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).