(2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one

C17H25NO3 — CID 101456830

IUPAC(2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one
SMILESCC1=C[C@H]([C@@H]2O[C@H]3CCCN4CCC[C@@H]4[C@@H]3[C@H]2C)OC1=O
InChIInChI=1S/C17H25NO3/c1-10-9-14(21-17(10)19)16-11(2)15-12-5-3-7-18(12)8-4-6-13(15)20-16/h9,11-16H,3-8H2,1-2H3/t11-,12-,13+,14-,15+,16-/m1/s1
InChIKeyROFRWHNTTQEGIC-VJQRDGCPSA-N
MW291.39 g/mol
LogP2.14
Rot. Bonds1

About (2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one

(2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one (PubChem CID 101456830) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one
PubChem CID101456830
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one
SMILESCC1=C[C@H]([C@@H]2O[C@H]3CCCN4CCC[C@@H]4[C@@H]3[C@H]2C)OC1=O
InChIInChI=1S/C17H25NO3/c1-10-9-14(21-17(10)19)16-11(2)15-12-5-3-7-18(12)8-4-6-13(15)20-16/h9,11-16H,3-8H2,1-2H3/t11-,12-,13+,14-,15+,16-/m1/s1
InChIKeyROFRWHNTTQEGIC-VJQRDGCPSA-N
XLogP2.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one?
The IUPAC name of (2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one (CID 101456830) is (2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one.
What is the SMILES notation for (2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one?
The canonical SMILES for (2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one is CC1=C[C@H]([C@@H]2O[C@H]3CCCN4CCC[C@@H]4[C@@H]3[C@H]2C)OC1=O.
What is the InChIKey of (2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one?
The InChIKey is ROFRWHNTTQEGIC-VJQRDGCPSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10-9-14(21-17(10)19)16-11(2)15-12-5-3-7-18(12)8-4-6-13(15)20-16/h9,11-16H,3-8H2,1-2H3/t11-,12-,13+,14-,15+,16-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one?
(2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one has a molecular weight of 291.39 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one is sourced from PubChem (CID 101456830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).