(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane

C18H23NO4 — CID 98811884

IUPAC(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESC=CCO[C@H]1[C@H]2CC[C@H]1OCCN2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23NO4/c1-2-8-21-18-14-4-6-16(18)20-9-7-19(14)11-13-3-5-15-17(10-13)23-12-22-15/h2-3,5,10,14,16,18H,1,4,6-9,11-12H2/t14-,16-,18+/m1/s1
InChIKeyAQLJAIPBPMEWSC-KYJSFNMBSA-N
MW317.39 g/mol
LogP2.35
Rot. Bonds5

About (1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane

(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 98811884) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID98811884
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESC=CCO[C@H]1[C@H]2CC[C@H]1OCCN2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23NO4/c1-2-8-21-18-14-4-6-16(18)20-9-7-19(14)11-13-3-5-15-17(10-13)23-12-22-15/h2-3,5,10,14,16,18H,1,4,6-9,11-12H2/t14-,16-,18+/m1/s1
InChIKeyAQLJAIPBPMEWSC-KYJSFNMBSA-N
XLogP2.35
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
CID 155861908
(4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155828758
5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131647231
5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131647917
5-[(3,4-difluorophenyl)methyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131643381
2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
CID 118752966
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 7887030
3-phenyl-1-(9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)propan-1-one
CID 131641526
3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one
CID 98811924
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 30633819
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
(3aR,5R,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461722

Frequently Asked Questions

What is the IUPAC name of (1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of (1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane (CID 98811884) is (1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for (1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for (1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane is C=CCO[C@H]1[C@H]2CC[C@H]1OCCN2Cc1ccc2c(c1)OCO2.
What is the InChIKey of (1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is AQLJAIPBPMEWSC-KYJSFNMBSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-8-21-18-14-4-6-16(18)20-9-7-19(14)11-13-3-5-15-17(10-13)23-12-22-15/h2-3,5,10,14,16,18H,1,4,6-9,11-12H2/t14-,16-,18+/m1/s1.
What are the key properties of (1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 317.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 98811884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).