2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C16H23N5O3 — CID 172843622

IUPAC2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CN(c3ncc(N4CCC(O)CC4)cn3)CC2C1
InChIInChI=1S/C16H23N5O3/c22-14-1-3-19(4-2-14)13-5-17-15(18-6-13)20-7-11-9-21(16(23)24)10-12(11)8-20/h5-6,11-12,14,22H,1-4,7-10H2,(H,23,24)
InChIKeyXCXHBJOSHLAUOQ-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.48
Rot. Bonds2

About 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 172843622) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID172843622
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CN(c3ncc(N4CCC(O)CC4)cn3)CC2C1
InChIInChI=1S/C16H23N5O3/c22-14-1-3-19(4-2-14)13-5-17-15(18-6-13)20-7-11-9-21(16(23)24)10-12(11)8-20/h5-6,11-12,14,22H,1-4,7-10H2,(H,23,24)
InChIKeyXCXHBJOSHLAUOQ-UHFFFAOYSA-N
XLogP0.48
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid with MolForge

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Related Compounds

2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154340043
2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 53415565
tert-butyl 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 155345447
piperidin-1-yl-[1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53146162
2-(4-chloro-1,3,5-triazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 88852488
1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-ol
CID 58057790
(4-methylpiperidin-1-yl)-[1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53146160
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone
CID 97402596
1-[5-(hydroxymethyl)pyrimidin-2-yl]piperidin-4-ol
CID 53415334
1-(5-chloropyrimidin-2-yl)pyrrolidin-3-ol
CID 66569913
(3R)-1-(5-iodopyrimidin-2-yl)pyrrolidin-3-ol
CID 104843548
(3S)-1-(2-aminopyrimidin-5-yl)pyrrolidin-3-ol
CID 89174477

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 172843622) is 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is O=C(O)N1CC2CN(c3ncc(N4CCC(O)CC4)cn3)CC2C1.
What is the InChIKey of 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is XCXHBJOSHLAUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c22-14-1-3-19(4-2-14)13-5-17-15(18-6-13)20-7-11-9-21(16(23)24)10-12(11)8-20/h5-6,11-12,14,22H,1-4,7-10H2,(H,23,24).
What are the key properties of 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 172843622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).