(2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal

C9H15NO2 — CID 172577020

IUPAC(2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal
SMILESC[C@H](C=O)N1[C@@H]2CC[C@H]1COC2
InChIInChI=1S/C9H15NO2/c1-7(4-11)10-8-2-3-9(10)6-12-5-8/h4,7-9H,2-3,5-6H2,1H3/t7-,8-,9+/m1/s1
InChIKeyZKBHOIUYXYSZCN-HLTSFMKQSA-N
MW169.22 g/mol
LogP0.44
Rot. Bonds2

About (2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal

(2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal (PubChem CID 172577020) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal.

Molecular Properties

Compound Name(2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal
PubChem CID172577020
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal
SMILESC[C@H](C=O)N1[C@@H]2CC[C@H]1COC2
InChIInChI=1S/C9H15NO2/c1-7(4-11)10-8-2-3-9(10)6-12-5-8/h4,7-9H,2-3,5-6H2,1H3/t7-,8-,9+/m1/s1
InChIKeyZKBHOIUYXYSZCN-HLTSFMKQSA-N
XLogP0.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal?
The IUPAC name of (2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal (CID 172577020) is (2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal.
What is the SMILES notation for (2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal?
The canonical SMILES for (2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal is C[C@H](C=O)N1[C@@H]2CC[C@H]1COC2.
What is the InChIKey of (2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal?
The InChIKey is ZKBHOIUYXYSZCN-HLTSFMKQSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(4-11)10-8-2-3-9(10)6-12-5-8/h4,7-9H,2-3,5-6H2,1H3/t7-,8-,9+/m1/s1.
What are the key properties of (2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal?
(2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal has a molecular weight of 169.22 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal is sourced from PubChem (CID 172577020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).