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

C18H24N4O3 — CID 50956540

IUPAC(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1ncc(CN2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H24N4O3/c1-2-15-19-5-12(6-20-15)7-21-8-14-9-22(16(23)13-3-4-13)11-18(14,10-21)17(24)25/h5-6,13-14H,2-4,7-11H2,1H3,(H,24,25)/t14-,18-/m1/s1
InChIKeyGIRJELOKDXKWSU-RDTXWAMCSA-N
MW344.42 g/mol
LogP0.79
Rot. Bonds5

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

(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50956540) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50956540
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1ncc(CN2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H24N4O3/c1-2-15-19-5-12(6-20-15)7-21-8-14-9-22(16(23)13-3-4-13)11-18(14,10-21)17(24)25/h5-6,13-14H,2-4,7-11H2,1H3,(H,24,25)/t14-,18-/m1/s1
InChIKeyGIRJELOKDXKWSU-RDTXWAMCSA-N
XLogP0.79
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (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) is (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-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-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCc1ncc(CN2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GIRJELOKDXKWSU-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-2-15-19-5-12(6-20-15)7-21-8-14-9-22(16(23)13-3-4-13)11-18(14,10-21)17(24)25/h5-6,13-14H,2-4,7-11H2,1H3,(H,24,25)/t14-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 344.42 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50956540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).