[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone

C15H27N3O2 — CID 138011099

IUPAC[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone
SMILESCCC1(N)CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1
InChIInChI=1S/C15H27N3O2/c1-2-14(16)4-6-18(7-5-14)13(19)15-10-17-9-12(15)3-8-20-11-15/h12,17H,2-11,16H2,1H3/t12-,15+/m1/s1
InChIKeyWOOFRBDCAJIYSY-DOMZBBRYSA-N
MW281.40 g/mol
LogP0.34
Rot. Bonds2

About [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone

[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone (PubChem CID 138011099) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone
PubChem CID138011099
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone
SMILESCCC1(N)CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1
InChIInChI=1S/C15H27N3O2/c1-2-14(16)4-6-18(7-5-14)13(19)15-10-17-9-12(15)3-8-20-11-15/h12,17H,2-11,16H2,1H3/t12-,15+/m1/s1
InChIKeyWOOFRBDCAJIYSY-DOMZBBRYSA-N
XLogP0.34
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone?
The IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone (CID 138011099) is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone is CCC1(N)CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1.
What is the InChIKey of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone?
The InChIKey is WOOFRBDCAJIYSY-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-2-14(16)4-6-18(7-5-14)13(19)15-10-17-9-12(15)3-8-20-11-15/h12,17H,2-11,16H2,1H3/t12-,15+/m1/s1.
What are the key properties of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone?
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone has a molecular weight of 281.40 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 138011099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).