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

C16H23N3O3 — CID 137335551

IUPAC(3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCCc1cnc(C)nc1N1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H23N3O3/c1-3-4-12-7-17-11(2)18-14(12)19-8-13-9-22-6-5-16(13,10-19)15(20)21/h7,13H,3-6,8-10H2,1-2H3,(H,20,21)/t13-,16+/m1/s1
InChIKeyKXBQDQBNNFDCTC-CJNGLKHVSA-N
MW305.38 g/mol
LogP1.67
Rot. Bonds4

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

(3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137335551) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137335551
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCCc1cnc(C)nc1N1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H23N3O3/c1-3-4-12-7-17-11(2)18-14(12)19-8-13-9-22-6-5-16(13,10-19)15(20)21/h7,13H,3-6,8-10H2,1-2H3,(H,20,21)/t13-,16+/m1/s1
InChIKeyKXBQDQBNNFDCTC-CJNGLKHVSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 86283799
(3S*,4S*)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133119913
(3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340040
2-(2-Tert-butylpyrimidin-5-yl)-4-hydroxy-3,3-dimethylbutanoic acid
CID 70414050
4-(2-methylpyrimidin-5-yl)tetrahydro-2H-pyran-4-carboxylic acid
CID 86716216
1-(5-Ethylpyrimidin-2-yl)-4-(2-methoxyethyl)piperidine-4-carboxylic acid
CID 56881120
(3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70761393
(3S*,4S*)-4-isopropyl-1-(5-propyl-4-pyrimidinyl)-3-pyrrolidinecarboxylic acid
CID 72894518
(3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72926429
(3aS*,7aR*)-5-methyl-2-(5-propyl-4-pyrimidinyl)octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72929148
2-[3-(2-Methylpyrimidin-5-yl)oxolan-3-yl]acetic acid
CID 83822759
2-[5-(Oxan-4-yl)pyrimidin-2-yl]acetic acid
CID 83917774

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (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) is (3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CCCc1cnc(C)nc1N1C[C@@H]2COCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is KXBQDQBNNFDCTC-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-3-4-12-7-17-11(2)18-14(12)19-8-13-9-22-6-5-16(13,10-19)15(20)21/h7,13H,3-6,8-10H2,1-2H3,(H,20,21)/t13-,16+/m1/s1.
What are the key properties of (3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.67, 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-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137335551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).