formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C14H20N2O5 — CID 154916899

IUPACformic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(Cc1ccoc1)C2.O=CO
InChIInChI=1S/C13H18N2O3.CH2O2/c1-14-12-6-15(4-10-2-3-17-7-10)5-11(13(14)16)8-18-9-12;2-1-3/h2-3,7,11-12H,4-6,8-9H2,1H3;1H,(H,2,3)/t11-,12+;/m1./s1
InChIKeyULWANAVBWXUIQT-LYCTWNKOSA-N
MW296.32 g/mol
LogP0.27
Rot. Bonds2

About formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 154916899) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Nameformic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID154916899
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nameformic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(Cc1ccoc1)C2.O=CO
InChIInChI=1S/C13H18N2O3.CH2O2/c1-14-12-6-15(4-10-2-3-17-7-10)5-11(13(14)16)8-18-9-12;2-1-3/h2-3,7,11-12H,4-6,8-9H2,1H3;1H,(H,2,3)/t11-,12+;/m1./s1
InChIKeyULWANAVBWXUIQT-LYCTWNKOSA-N
XLogP0.27
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 154916899) is formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CN1C(=O)[C@H]2COC[C@@H]1CN(Cc1ccoc1)C2.O=CO.
What is the InChIKey of formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is ULWANAVBWXUIQT-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H18N2O3.CH2O2/c1-14-12-6-15(4-10-2-3-17-7-10)5-11(13(14)16)8-18-9-12;2-1-3/h2-3,7,11-12H,4-6,8-9H2,1H3;1H,(H,2,3)/t11-,12+;/m1./s1.
What are the key properties of formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 296.32 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 154916899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).