[(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane

C19H23ClNOPSi — CID 149228116

IUPAC[(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane
SMILESC[Si](C[C@@H]1OP(Cl)N2CCC[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23ClNOPSi/c1-24(16-9-4-2-5-10-16,17-11-6-3-7-12-17)15-19-18-13-8-14-21(18)23(20)22-19/h2-7,9-12,18-19H,8,13-15H2,1H3/t18-,19+,23?/m1/s1
InChIKeyXJTPHMFBBBWPRZ-BEWYTNLXSA-N
MW375.91 g/mol
LogP4.21
Rot. Bonds4

About [(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane

[(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane (PubChem CID 149228116) has the molecular formula C19H23ClNOPSi and a molecular weight of 375.91 g/mol. Its IUPAC name is [(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane.

Molecular Properties

Compound Name[(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane
PubChem CID149228116
Molecular FormulaC19H23ClNOPSi
Molecular Weight375.91 g/mol
Exact Mass375.10
IUPAC Name[(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane
SMILESC[Si](C[C@@H]1OP(Cl)N2CCC[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23ClNOPSi/c1-24(16-9-4-2-5-10-16,17-11-6-3-7-12-17)15-19-18-13-8-14-21(18)23(20)22-19/h2-7,9-12,18-19H,8,13-15H2,1H3/t18-,19+,23?/m1/s1
InChIKeyXJTPHMFBBBWPRZ-BEWYTNLXSA-N
XLogP4.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.91
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane with MolForge

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Related Compounds

1-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methoxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 157083027
1-[(2R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158752048
1-[(2R,3S,5R)-4-[[(3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-fluoro-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 174081252
(3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 139505468
N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 158815362
[2-[2-[methyl(diphenyl)silyl]acetyl]pyrrolidin-1-yl]thallium
CID 169145093
N-[1-[(1S,3R,4S)-7-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 147994075
N-[1-[(1S,3R,4S)-7-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 147994072
(1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 163947694
[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]methyl-methyl-diphenylsilane
CID 12030131
cyclopentyl-dimethyl-phenylsilane
CID 59962320
cyclopentyl-methyl-diphenylsilane
CID 123376620

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane?
The IUPAC name of [(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane (CID 149228116) is [(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane.
What is the SMILES notation for [(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane?
The canonical SMILES for [(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane is C[Si](C[C@@H]1OP(Cl)N2CCC[C@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane?
The InChIKey is XJTPHMFBBBWPRZ-BEWYTNLXSA-N. The full InChI is InChI=1S/C19H23ClNOPSi/c1-24(16-9-4-2-5-10-16,17-11-6-3-7-12-17)15-19-18-13-8-14-21(18)23(20)22-19/h2-7,9-12,18-19H,8,13-15H2,1H3/t18-,19+,23?/m1/s1.
What are the key properties of [(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane?
[(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane has a molecular weight of 375.91 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR)-1-chloro-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-methyl-diphenylsilane is sourced from PubChem (CID 149228116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).