(E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one

C15H19NO3S — CID 98811704

IUPAC(E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)/C=C/c1cccs1
InChIInChI=1S/C15H19NO3S/c1-18-15-12-5-6-13(15)19-9-8-16(12)14(17)7-4-11-3-2-10-20-11/h2-4,7,10,12-13,15H,5-6,8-9H2,1H3/b7-4+/t12-,13-,15-/m1/s1
InChIKeyBLXOPBKPMNVGOQ-QVNSMQEOSA-N
MW293.39 g/mol
LogP2.17
Rot. Bonds3

About (E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 98811704) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID98811704
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)/C=C/c1cccs1
InChIInChI=1S/C15H19NO3S/c1-18-15-12-5-6-13(15)19-9-8-16(12)14(17)7-4-11-3-2-10-20-11/h2-4,7,10,12-13,15H,5-6,8-9H2,1H3/b7-4+/t12-,13-,15-/m1/s1
InChIKeyBLXOPBKPMNVGOQ-QVNSMQEOSA-N
XLogP2.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 125221252
(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 6048868
1-(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-3-phenoxypropan-1-one
CID 131662995
2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 79364503
(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 134074577
(E)-1-(2-methyl-1,3-thiazolidin-3-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 122331674
(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 58610077
2-[4-(3-thiophen-2-ylprop-2-enoyl)morpholin-2-yl]acetic acid
CID 77133331
2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone
CID 124801092
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-2-ylmethanone
CID 98811679
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
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(E)-3-thiophen-2-yl-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 98811704) is (E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one is CO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is BLXOPBKPMNVGOQ-QVNSMQEOSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-18-15-12-5-6-13(15)19-9-8-16(12)14(17)7-4-11-3-2-10-20-11/h2-4,7,10,12-13,15H,5-6,8-9H2,1H3/b7-4+/t12-,13-,15-/m1/s1.
What are the key properties of (E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 293.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 98811704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).