methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate

C13H17N3O2 — CID 135356845

IUPACmethyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CC3CCCC3C2)n1
InChIInChI=1S/C13H17N3O2/c1-18-12(17)11-5-6-14-13(15-11)16-7-9-3-2-4-10(9)8-16/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyOPJQPCSKLNNWNM-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.50
Rot. Bonds2

About methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate

methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate (PubChem CID 135356845) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate
PubChem CID135356845
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CC3CCCC3C2)n1
InChIInChI=1S/C13H17N3O2/c1-18-12(17)11-5-6-14-13(15-11)16-7-9-3-2-4-10(9)8-16/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyOPJQPCSKLNNWNM-UHFFFAOYSA-N
XLogP1.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate (CID 135356845) is methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate is COC(=O)c1ccnc(N2CC3CCCC3C2)n1.
What is the InChIKey of methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate?
The InChIKey is OPJQPCSKLNNWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-18-12(17)11-5-6-14-13(15-11)16-7-9-3-2-4-10(9)8-16/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate?
methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 135356845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).