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

C16H28N2O2 — CID 115561597

IUPACmethyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCN1CC2CCCC2C1
InChIInChI=1S/C16H28N2O2/c1-20-15(19)16(17)8-3-6-14(16)7-9-18-10-12-4-2-5-13(12)11-18/h12-14H,2-11,17H2,1H3
InChIKeyRAELNYSHFPOQEG-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.78
Rot. Bonds4

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

methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate (PubChem CID 115561597) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate
PubChem CID115561597
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Namemethyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCN1CC2CCCC2C1
InChIInChI=1S/C16H28N2O2/c1-20-15(19)16(17)8-3-6-14(16)7-9-18-10-12-4-2-5-13(12)11-18/h12-14H,2-11,17H2,1H3
InChIKeyRAELNYSHFPOQEG-UHFFFAOYSA-N
XLogP1.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate (CID 115561597) is methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate is COC(=O)C1(N)CCCC1CCN1CC2CCCC2C1.
What is the InChIKey of methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate?
The InChIKey is RAELNYSHFPOQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-20-15(19)16(17)8-3-6-14(16)7-9-18-10-12-4-2-5-13(12)11-18/h12-14H,2-11,17H2,1H3.
What are the key properties of methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate?
methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate is sourced from PubChem (CID 115561597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).