(2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane

C16H21NO3 — CID 16680957

IUPAC(2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
SMILESCC1(C)OC[C@H]([C@H]2C[C@@H]3C[C@H](c4ccccc4)N2O3)O1
InChIInChI=1S/C16H21NO3/c1-16(2)18-10-15(19-16)14-9-12-8-13(17(14)20-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyRKJXWKHCMWQACN-GBJTYRQASA-N
MW275.35 g/mol
LogP2.66
Rot. Bonds2

About (2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane

(2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane (PubChem CID 16680957) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
PubChem CID16680957
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
SMILESCC1(C)OC[C@H]([C@H]2C[C@@H]3C[C@H](c4ccccc4)N2O3)O1
InChIInChI=1S/C16H21NO3/c1-16(2)18-10-15(19-16)14-9-12-8-13(17(14)20-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyRKJXWKHCMWQACN-GBJTYRQASA-N
XLogP2.66
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(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-N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 2753971
(3aS,4R,5R,6R,6aR)-5-benzyl-2,2,6-trimethyl-5-oxido-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10566371
(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
[(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 10958212
N-benzyl-N-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 11034346
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
[(3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11370661
[(3R,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11404453
[(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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane?
The IUPAC name of (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) is (2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for (2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane is CC1(C)OC[C@H]([C@H]2C[C@@H]3C[C@H](c4ccccc4)N2O3)O1.
What is the InChIKey of (2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane?
The InChIKey is RKJXWKHCMWQACN-GBJTYRQASA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2)18-10-15(19-16)14-9-12-8-13(17(14)20-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of (2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane?
(2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane has a molecular weight of 275.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 16680957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).