(3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C16H23N3O3 — CID 154810437

IUPAC(3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1ncc(CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C16H23N3O3/c1-11(2)14-17-5-12(6-18-14)7-19-8-13-3-4-22-10-16(13,9-19)15(20)21/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,20,21)/t13-,16+/m0/s1
InChIKeyCYEXWORHJQTBFM-XJKSGUPXSA-N
MW305.38 g/mol
LogP1.52
Rot. Bonds4

About (3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154810437) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154810437
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1ncc(CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C16H23N3O3/c1-11(2)14-17-5-12(6-18-14)7-19-8-13-3-4-22-10-16(13,9-19)15(20)21/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,20,21)/t13-,16+/m0/s1
InChIKeyCYEXWORHJQTBFM-XJKSGUPXSA-N
XLogP1.52
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3S*,4S*)-4-isopropyl-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid
CID 72866859
(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72910725
(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 86283799
rel-(3aR,7aR)-2-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154811514
rel-(3aR,7aR)-2-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154811834
1-(2,5-Dimethyl-4-pyrimidinyl)-3-(3-methoxypropyl)-3-piperidinecarboxylic acid
CID 72924785
(3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97148947
(3R)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97148948
(3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334921
(3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137335551
(3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336913
(3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341902

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154810437) is (3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is CC(C)c1ncc(CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is CYEXWORHJQTBFM-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11(2)14-17-5-12(6-18-14)7-19-8-13-3-4-22-10-16(13,9-19)15(20)21/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,20,21)/t13-,16+/m0/s1.
What are the key properties of (3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154810437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).