(1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole

C15H22NO2P — CID 58361518

IUPAC(1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCC(C)O[P@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21
InChIInChI=1S/C15H22NO2P/c1-12(2)17-19-16-11-7-10-14(16)15(3,18-19)13-8-5-4-6-9-13/h4-6,8-9,12,14H,7,10-11H2,1-3H3/t14-,15+,19-/m1/s1
InChIKeyDQNPJHMZJXQLOE-ZRGWGRIASA-N
MW279.32 g/mol
LogP4.05
Rot. Bonds3

About (1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole

(1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole (PubChem CID 58361518) has the molecular formula C15H22NO2P and a molecular weight of 279.32 g/mol. Its IUPAC name is (1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole.

Molecular Properties

Compound Name(1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
PubChem CID58361518
Molecular FormulaC15H22NO2P
Molecular Weight279.32 g/mol
Exact Mass279.14
IUPAC Name(1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCC(C)O[P@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21
InChIInChI=1S/C15H22NO2P/c1-12(2)17-19-16-11-7-10-14(16)15(3,18-19)13-8-5-4-6-9-13/h4-6,8-9,12,14H,7,10-11H2,1-3H3/t14-,15+,19-/m1/s1
InChIKeyDQNPJHMZJXQLOE-ZRGWGRIASA-N
XLogP4.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole with MolForge

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Related Compounds

(3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 139453314
(1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 157377715
(3aS)-1-[4-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]butoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 102253993
(3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 102040225
CID 174164192
CID 174164192
N-[1-[(2R,3S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 158790802
N-[1-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide;N-[1-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 158887857
(3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 177398662
CID 91473661
CID 91473661
(1-methoxy-2-phenyl-1-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-2-yl)oxy-trimethylsilane
CID 101400716
(1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile
CID 159382590
5,7-dimethyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octane
CID 14545113

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The IUPAC name of (1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole (CID 58361518) is (1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole.
What is the SMILES notation for (1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The canonical SMILES for (1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole is CC(C)O[P@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21.
What is the InChIKey of (1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The InChIKey is DQNPJHMZJXQLOE-ZRGWGRIASA-N. The full InChI is InChI=1S/C15H22NO2P/c1-12(2)17-19-16-11-7-10-14(16)15(3,18-19)13-8-5-4-6-9-13/h4-6,8-9,12,14H,7,10-11H2,1-3H3/t14-,15+,19-/m1/s1.
What are the key properties of (1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
(1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole has a molecular weight of 279.32 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole is sourced from PubChem (CID 58361518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).