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

C13H23NO2 — CID 115560448

IUPACmethyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CC2CCCC2C1
InChIInChI=1S/C13H23NO2/c1-9(13(15)16-3)10(2)14-7-11-5-4-6-12(11)8-14/h9-12H,4-8H2,1-3H3
InChIKeyWSYOVAGDNDLZOO-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.92
Rot. Bonds3

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

methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate (PubChem CID 115560448) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate
PubChem CID115560448
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CC2CCCC2C1
InChIInChI=1S/C13H23NO2/c1-9(13(15)16-3)10(2)14-7-11-5-4-6-12(11)8-14/h9-12H,4-8H2,1-3H3
InChIKeyWSYOVAGDNDLZOO-UHFFFAOYSA-N
XLogP1.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate?
The IUPAC name of methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate (CID 115560448) is methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate is COC(=O)C(C)C(C)N1CC2CCCC2C1.
What is the InChIKey of methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate?
The InChIKey is WSYOVAGDNDLZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9(13(15)16-3)10(2)14-7-11-5-4-6-12(11)8-14/h9-12H,4-8H2,1-3H3.
What are the key properties of methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate?
methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate has a molecular weight of 225.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate is sourced from PubChem (CID 115560448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).