(2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one

C16H25NO3 — CID 134941643

IUPAC(2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
SMILESCC(C)C(O)C1N=C2C3CCC(C)([C@@H]2OC1=O)C3(C)C
InChIInChI=1S/C16H25NO3/c1-8(2)12(18)11-14(19)20-13-10(17-11)9-6-7-16(13,5)15(9,3)4/h8-9,11-13,18H,6-7H2,1-5H3/t9?,11?,12?,13-,16?/m1/s1
InChIKeyNKJDOVUOYSPOKA-HBLQNDPMSA-N
MW279.38 g/mol
LogP2.19
Rot. Bonds2

About (2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one

(2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one (PubChem CID 134941643) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one.

Molecular Properties

Compound Name(2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
PubChem CID134941643
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
SMILESCC(C)C(O)C1N=C2C3CCC(C)([C@@H]2OC1=O)C3(C)C
InChIInChI=1S/C16H25NO3/c1-8(2)12(18)11-14(19)20-13-10(17-11)9-6-7-16(13,5)15(9,3)4/h8-9,11-13,18H,6-7H2,1-5H3/t9?,11?,12?,13-,16?/m1/s1
InChIKeyNKJDOVUOYSPOKA-HBLQNDPMSA-N
XLogP2.19
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one with MolForge

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Related Compounds

(1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 11031420
tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate
CID 25215830
(1R,2S,5R,8S)-5-benzyl-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 11652523
(1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 11709816
(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one
CID 130754394
(3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one
CID 102455178
(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 134987418
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
1-(5,5-dimethyloxolan-2-yl)-2-methylpropan-1-ol
CID 130146410
3-(1-hydroxy-2-methylpropyl)thiolan-2-one
CID 15636334
(3S)-3-(1-hydroxy-2-methylpropyl)cyclopentan-1-one
CID 58072083
3-hydroxy-5-methyl-5-(2-methylpropyl)oxolan-2-one
CID 139987843

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The IUPAC name of (2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one (CID 134941643) is (2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one.
What is the SMILES notation for (2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The canonical SMILES for (2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one is CC(C)C(O)C1N=C2C3CCC(C)([C@@H]2OC1=O)C3(C)C.
What is the InChIKey of (2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The InChIKey is NKJDOVUOYSPOKA-HBLQNDPMSA-N. The full InChI is InChI=1S/C16H25NO3/c1-8(2)12(18)11-14(19)20-13-10(17-11)9-6-7-16(13,5)15(9,3)4/h8-9,11-13,18H,6-7H2,1-5H3/t9?,11?,12?,13-,16?/m1/s1.
What are the key properties of (2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
(2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one has a molecular weight of 279.38 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one is sourced from PubChem (CID 134941643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).