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

C15H21N3O3 — CID 137345000

IUPAC(3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C)c1cnc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)nc1
InChIInChI=1S/C15H21N3O3/c1-10(2)11-5-16-14(17-6-11)18-7-12-8-21-4-3-15(12,9-18)13(19)20/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyBZXCDKLHSGPQDK-DOMZBBRYSA-N
MW291.35 g/mol
LogP1.53
Rot. Bonds3

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

(3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137345000) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137345000
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C)c1cnc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)nc1
InChIInChI=1S/C15H21N3O3/c1-10(2)11-5-16-14(17-6-11)18-7-12-8-21-4-3-15(12,9-18)13(19)20/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyBZXCDKLHSGPQDK-DOMZBBRYSA-N
XLogP1.53
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-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
(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336353
(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
(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137344214
Ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate
CID 58333080
1-(5-Tert-butylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 58333092
4-(2-methylpyrimidin-5-yl)tetrahydro-2H-pyran-4-carboxylic acid
CID 86716216
(3R)-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 177130219
1-(5-Ethylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 56869620
1-(5-Ethylpyrimidin-2-yl)-4-(2-methoxyethyl)piperidine-4-carboxylic acid
CID 56881120
3-(2-Methoxyethyl)-1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-3-piperidinecarboxylic acid
CID 72847501
3-Ethyl-1-(5-isopropyl-4-pyrimidinyl)-3-piperidinecarboxylic acid
CID 72850419

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137345000) is (3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CC(C)c1cnc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)nc1.
What is the InChIKey of (3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is BZXCDKLHSGPQDK-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10(2)11-5-16-14(17-6-11)18-7-12-8-21-4-3-15(12,9-18)13(19)20/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,19,20)/t12-,15+/m1/s1.
What are the key properties of (3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137345000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).