(3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole

C18H28NO4P — CID 102413285

IUPAC(3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole
SMILESCCOP(=O)(OCC)[C@@H]1[C@H]2CCC[C@H]2ON1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H28NO4P/c1-4-21-24(20,22-5-2)18-16-12-9-13-17(16)23-19(18)14(3)15-10-7-6-8-11-15/h6-8,10-11,14,16-18H,4-5,9,12-13H2,1-3H3/t14-,16-,17+,18+/m0/s1
InChIKeyIRGPPAUMVKGPNT-DZJNRPSUSA-N
MW353.40 g/mol
LogP4.76
Rot. Bonds7

About (3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole

(3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole (PubChem CID 102413285) has the molecular formula C18H28NO4P and a molecular weight of 353.40 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole
PubChem CID102413285
Molecular FormulaC18H28NO4P
Molecular Weight353.40 g/mol
Exact Mass353.18
IUPAC Name(3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole
SMILESCCOP(=O)(OCC)[C@@H]1[C@H]2CCC[C@H]2ON1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H28NO4P/c1-4-21-24(20,22-5-2)18-16-12-9-13-17(16)23-19(18)14(3)15-10-7-6-8-11-15/h6-8,10-11,14,16-18H,4-5,9,12-13H2,1-3H3/t14-,16-,17+,18+/m0/s1
InChIKeyIRGPPAUMVKGPNT-DZJNRPSUSA-N
XLogP4.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole
CID 101429409
(4R)-3-diethoxyphosphoryl-4-methyl-4-phenyl-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 102522932
2-diethoxyphosphoryl-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine
CID 102449171
2-diethoxyphosphoryl-1-phenylpyrrolidine
CID 134967267
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
2-diethoxyphosphoryl-1,2,3,4-tetrahydroquinoline
CID 140968495
5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 3848592
(3R,5S)-3-diethoxyphosphoryl-2-methyl-5-phenyl-1,2-oxazolidine
CID 102384469
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-benzyl-5-diethoxyphosphoryl-3-phenyl-1,2-oxazolidine
CID 15180764
(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
CID 159126661
1-benzyl-2-diethoxyphosphorylpyrrolidine
CID 12765070

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole?
The IUPAC name of (3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole (CID 102413285) is (3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole.
What is the SMILES notation for (3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole?
The canonical SMILES for (3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole is CCOP(=O)(OCC)[C@@H]1[C@H]2CCC[C@H]2ON1[C@@H](C)c1ccccc1.
What is the InChIKey of (3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole?
The InChIKey is IRGPPAUMVKGPNT-DZJNRPSUSA-N. The full InChI is InChI=1S/C18H28NO4P/c1-4-21-24(20,22-5-2)18-16-12-9-13-17(16)23-19(18)14(3)15-10-7-6-8-11-15/h6-8,10-11,14,16-18H,4-5,9,12-13H2,1-3H3/t14-,16-,17+,18+/m0/s1.
What are the key properties of (3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole?
(3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole has a molecular weight of 353.40 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole is sourced from PubChem (CID 102413285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).