(3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C13H25NO — CID 156753921

IUPAC(3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCCC(COC)CN1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C13H25NO/c1-3-11(10-15-2)7-14-8-12-5-4-6-13(12)9-14/h11-13H,3-10H2,1-2H3/t11?,12-,13+
InChIKeyBRUMKCUWBUMZQE-YHWZYXNKSA-N
MW211.35 g/mol
LogP2.39
Rot. Bonds5

About (3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 156753921) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID156753921
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCCC(COC)CN1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C13H25NO/c1-3-11(10-15-2)7-14-8-12-5-4-6-13(12)9-14/h11-13H,3-10H2,1-2H3/t11?,12-,13+
InChIKeyBRUMKCUWBUMZQE-YHWZYXNKSA-N
XLogP2.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 156753921) is (3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CCC(COC)CN1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is BRUMKCUWBUMZQE-YHWZYXNKSA-N. The full InChI is InChI=1S/C13H25NO/c1-3-11(10-15-2)7-14-8-12-5-4-6-13(12)9-14/h11-13H,3-10H2,1-2H3/t11?,12-,13+.
What are the key properties of (3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 211.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[2-(methoxymethyl)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 156753921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).