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

C20H30N4O3 — CID 72880155

IUPAC(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1ncc(CN2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C20H30N4O3/c1-14(2)18-21-7-15(8-22-18)9-23-10-16-11-24(17-3-5-27-6-4-17)13-20(16,12-23)19(25)26/h7-8,14,16-17H,3-6,9-13H2,1-2H3,(H,25,26)/t16-,20-/m0/s1
InChIKeySUNOZDOWCRMTOC-JXFKEZNVSA-N
MW374.49 g/mol
LogP1.60
Rot. Bonds5

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

(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72880155) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72880155
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1ncc(CN2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C20H30N4O3/c1-14(2)18-21-7-15(8-22-18)9-23-10-16-11-24(17-3-5-27-6-4-17)13-20(16,12-23)19(25)26/h7-8,14,16-17H,3-6,9-13H2,1-2H3,(H,25,26)/t16-,20-/m0/s1
InChIKeySUNOZDOWCRMTOC-JXFKEZNVSA-N
XLogP1.60
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(3aR*,6aR*)-2-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-5-(3-methoxypropyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72862590
(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 86283799
(3aR*,6aR*)-2-cyclopentyl-5-(5-propyl-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133117500
(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
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,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171694355
(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
(3aR)-5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 168451985
(3aR,6aR)-2-[(2-aminopyrimidin-5-yl)methyl]-5-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50949837
(3aR*,6aR*)-2-(3-methylbutyl)-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 50956273
(3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50965126

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72880155) is (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-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-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(C)c1ncc(CN2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is SUNOZDOWCRMTOC-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-14(2)18-21-7-15(8-22-18)9-23-10-16-11-24(17-3-5-27-6-4-17)13-20(16,12-23)19(25)26/h7-8,14,16-17H,3-6,9-13H2,1-2H3,(H,25,26)/t16-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 374.49 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72880155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).