(1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

C20H27NO3 — CID 11724134

IUPAC(1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC(C)(C)[C@H]1CO[C@]2(C)[C@@H]3[C@@H](COCc4ccccc4)[C@@H]3C(=O)N12
InChIInChI=1S/C20H27NO3/c1-19(2,3)15-12-24-20(4)17-14(16(17)18(22)21(15)20)11-23-10-13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3/t14-,15+,16-,17+,20+/m0/s1
InChIKeyXAEPOGACKSKFEM-TWGXZMITSA-N
MW329.44 g/mol
LogP3.07
Rot. Bonds4

About (1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

(1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 11724134) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID11724134
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC(C)(C)[C@H]1CO[C@]2(C)[C@@H]3[C@@H](COCc4ccccc4)[C@@H]3C(=O)N12
InChIInChI=1S/C20H27NO3/c1-19(2,3)15-12-24-20(4)17-14(16(17)18(22)21(15)20)11-23-10-13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3/t14-,15+,16-,17+,20+/m0/s1
InChIKeyXAEPOGACKSKFEM-TWGXZMITSA-N
XLogP3.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one with MolForge

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Related Compounds

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CID 100921341
2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid
CID 172722458
[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate
CID 11492648
[(1R,2R)-2-tert-butylcyclopropyl]methoxymethylbenzene
CID 10878630
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673
[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate
CID 102074208
(3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 50918033
(1S,2R,3S,4R)-2,3-bis(phenylmethoxymethyl)-5-oxabicyclo[2.1.0]pentane
CID 11056009
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 13457405
3,3-dimethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10989192

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 11724134) is (1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is CC(C)(C)[C@H]1CO[C@]2(C)[C@@H]3[C@@H](COCc4ccccc4)[C@@H]3C(=O)N12.
What is the InChIKey of (1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is XAEPOGACKSKFEM-TWGXZMITSA-N. The full InChI is InChI=1S/C20H27NO3/c1-19(2,3)15-12-24-20(4)17-14(16(17)18(22)21(15)20)11-23-10-13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3/t14-,15+,16-,17+,20+/m0/s1.
What are the key properties of (1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 329.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 11724134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).