2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

C18H29F3N2O3 — CID 154816583

IUPAC2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
SMILESCCOC(C)(C)C(=O)NC[C@H]1[C@H]2CN(CCC(F)(F)F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H29F3N2O3/c1-4-25-16(2,3)15(24)22-9-12-13-10-23(8-7-18(19,20)21)11-17(13)6-5-14(12)26-17/h12-14H,4-11H2,1-3H3,(H,22,24)/t12-,13+,14+,17+/m0/s1
InChIKeyHBSMYWFHBHOTLW-ZOMKSWQUSA-N
MW378.44 g/mol
LogP2.35
Rot. Bonds7

About 2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (PubChem CID 154816583) has the molecular formula C18H29F3N2O3 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.

Molecular Properties

Compound Name2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
PubChem CID154816583
Molecular FormulaC18H29F3N2O3
Molecular Weight378.44 g/mol
Exact Mass378.21
IUPAC Name2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
SMILESCCOC(C)(C)C(=O)NC[C@H]1[C@H]2CN(CCC(F)(F)F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H29F3N2O3/c1-4-25-16(2,3)15(24)22-9-12-13-10-23(8-7-18(19,20)21)11-17(13)6-5-14(12)26-17/h12-14H,4-11H2,1-3H3,(H,22,24)/t12-,13+,14+,17+/m0/s1
InChIKeyHBSMYWFHBHOTLW-ZOMKSWQUSA-N
XLogP2.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The IUPAC name of 2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (CID 154816583) is 2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.
What is the SMILES notation for 2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The canonical SMILES for 2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is CCOC(C)(C)C(=O)NC[C@H]1[C@H]2CN(CCC(F)(F)F)C[C@]23CC[C@H]1O3.
What is the InChIKey of 2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The InChIKey is HBSMYWFHBHOTLW-ZOMKSWQUSA-N. The full InChI is InChI=1S/C18H29F3N2O3/c1-4-25-16(2,3)15(24)22-9-12-13-10-23(8-7-18(19,20)21)11-17(13)6-5-14(12)26-17/h12-14H,4-11H2,1-3H3,(H,22,24)/t12-,13+,14+,17+/m0/s1.
What are the key properties of 2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide has a molecular weight of 378.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is sourced from PubChem (CID 154816583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).