(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C13H17N3O3 — CID 122063579

IUPAC(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccnc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C13H17N3O3/c1-19-10-4-6-14-12(15-10)16-7-9-3-2-5-13(9,8-16)11(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)/t9-,13+/m0/s1
InChIKeyUPRRQKZKVSKPCE-TVQRCGJNSA-N
MW263.30 g/mol
LogP1.18
Rot. Bonds3

About (3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063579) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063579
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccnc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C13H17N3O3/c1-19-10-4-6-14-12(15-10)16-7-9-3-2-5-13(9,8-16)11(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)/t9-,13+/m0/s1
InChIKeyUPRRQKZKVSKPCE-TVQRCGJNSA-N
XLogP1.18
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063064
(3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063286
3-cyclopropyl-1-(4-methoxypyrimidin-2-yl)azetidin-3-ol
CID 75511384
(3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063194
(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063123
2-[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]acetic acid
CID 55104995
1-(4-methoxypyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid
CID 63136313
(3aS,6aR)-2-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063173
(3aS,6aR)-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063217
(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 93274420
1-(4-methoxypyrimidin-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 55166350
5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 146078034

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063579) is (3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COc1ccnc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is UPRRQKZKVSKPCE-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-19-10-4-6-14-12(15-10)16-7-9-3-2-5-13(9,8-16)11(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)/t9-,13+/m0/s1.
What are the key properties of (3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).