(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane

C19H25NO5 — CID 102454934

IUPAC(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
SMILESCO[C@H]1O[C@H]([C@H]2C[C@@H]3C[C@@H](c4ccccc4)N2O3)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H25NO5/c1-19(2)23-16-15(22-18(21-3)17(16)24-19)14-10-12-9-13(20(14)25-12)11-7-5-4-6-8-11/h4-8,12-18H,9-10H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1
InChIKeySKBMQSHVIBEMGX-XFUVECHXSA-N
MW347.41 g/mol
LogP2.40
Rot. Bonds3

About (2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane

(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane (PubChem CID 102454934) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
PubChem CID102454934
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
SMILESCO[C@H]1O[C@H]([C@H]2C[C@@H]3C[C@@H](c4ccccc4)N2O3)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H25NO5/c1-19(2)23-16-15(22-18(21-3)17(16)24-19)14-10-12-9-13(20(14)25-12)11-7-5-4-6-8-11/h4-8,12-18H,9-10H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1
InChIKeySKBMQSHVIBEMGX-XFUVECHXSA-N
XLogP2.40
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(3R,5S)-2-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(iodomethyl)-3-phenyl-1,2-oxazolidine
CID 376318
N-Benzyl-1-(hydroxyamino)-2:3;4:5-di-O-isopropylidene-alpha-D-mannofuranose
CID 10618829
(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 10861032
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11418299
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
(3R,3aR,6aS)-2-benzyl-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 15297831
(2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 16680957
(3S,5R)-1-benzyl-5-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]pyrrolidin-3-ol
CID 16752966
(1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
CID 101423138
(2R,4S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102326896
(2S,4R,6R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454935

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane?
The IUPAC name of (2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane (CID 102454934) is (2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for (2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane is CO[C@H]1O[C@H]([C@H]2C[C@@H]3C[C@@H](c4ccccc4)N2O3)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane?
The InChIKey is SKBMQSHVIBEMGX-XFUVECHXSA-N. The full InChI is InChI=1S/C19H25NO5/c1-19(2)23-16-15(22-18(21-3)17(16)24-19)14-10-12-9-13(20(14)25-12)11-7-5-4-6-8-11/h4-8,12-18H,9-10H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1.
What are the key properties of (2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane?
(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane has a molecular weight of 347.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 102454934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).