(1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C14H20N2O3 — CID 135118257

IUPAC(1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1ccc(CN2C[C@@H]3COC[C@H](C2)N(C)C3=O)o1
InChIInChI=1S/C14H20N2O3/c1-10-3-4-13(19-10)7-16-5-11-8-18-9-12(6-16)15(2)14(11)17/h3-4,11-12H,5-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyYPJLKWNWDUDZMK-NEPJUHHUSA-N
MW264.32 g/mol
LogP0.88
Rot. Bonds2

About (1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135118257) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135118257
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1ccc(CN2C[C@@H]3COC[C@H](C2)N(C)C3=O)o1
InChIInChI=1S/C14H20N2O3/c1-10-3-4-13(19-10)7-16-5-11-8-18-9-12(6-16)15(2)14(11)17/h3-4,11-12H,5-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyYPJLKWNWDUDZMK-NEPJUHHUSA-N
XLogP0.88
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135118257) is (1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1ccc(CN2C[C@@H]3COC[C@H](C2)N(C)C3=O)o1.
What is the InChIKey of (1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is YPJLKWNWDUDZMK-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-3-4-13(19-10)7-16-5-11-8-18-9-12(6-16)15(2)14(11)17/h3-4,11-12H,5-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 264.32 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135118257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).