3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

C13H23NO2 — CID 102895063

IUPAC3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCC(C)C(C)OC(=O)C1NCC2CCCC21
InChIInChI=1S/C13H23NO2/c1-8(2)9(3)16-13(15)12-11-6-4-5-10(11)7-14-12/h8-12,14H,4-7H2,1-3H3
InChIKeyROUQECVBXIPUAD-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.96
Rot. Bonds3

About 3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 102895063) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Name3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID102895063
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCC(C)C(C)OC(=O)C1NCC2CCCC21
InChIInChI=1S/C13H23NO2/c1-8(2)9(3)16-13(15)12-11-6-4-5-10(11)7-14-12/h8-12,14H,4-7H2,1-3H3
InChIKeyROUQECVBXIPUAD-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of 3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (CID 102895063) is 3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for 3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for 3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is CC(C)C(C)OC(=O)C1NCC2CCCC21.
What is the InChIKey of 3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is ROUQECVBXIPUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-8(2)9(3)16-13(15)12-11-6-4-5-10(11)7-14-12/h8-12,14H,4-7H2,1-3H3.
What are the key properties of 3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 102895063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).