[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate

C20H30NO7P — CID 135011066

IUPAC[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H30NO7P/c1-5-25-29(22,26-6-2)28-17-12-13-24-21(14-16-10-8-7-9-11-16)19(17)18-15-23-20(3,4)27-18/h7-12,18-19H,5-6,13-15H2,1-4H3/t18-,19-/m1/s1
InChIKeyROLXOSUCJDXYPL-RTBURBONSA-N
MW427.43 g/mol
LogP4.04
Rot. Bonds9

About [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate

[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate (PubChem CID 135011066) has the molecular formula C20H30NO7P and a molecular weight of 427.43 g/mol. Its IUPAC name is [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate.

Molecular Properties

Compound Name[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate
PubChem CID135011066
Molecular FormulaC20H30NO7P
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Name[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H30NO7P/c1-5-25-29(22,26-6-2)28-17-12-13-24-21(14-16-10-8-7-9-11-16)19(17)18-15-23-20(3,4)27-18/h7-12,18-19H,5-6,13-15H2,1-4H3/t18-,19-/m1/s1
InChIKeyROLXOSUCJDXYPL-RTBURBONSA-N
XLogP4.04
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 10859717
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11012190
(3R)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166707
(3S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166710
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(2-phenylethynyl)-3,7-dihydrooxazepine
CID 12166712
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(3-methoxyprop-1-ynyl)-3,7-dihydrooxazepine
CID 12166713
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(1R)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 44556522
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 102165175
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate?
The IUPAC name of [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate (CID 135011066) is [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate.
What is the SMILES notation for [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate?
The canonical SMILES for [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate is CCOP(=O)(OCC)OC1=CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate?
The InChIKey is ROLXOSUCJDXYPL-RTBURBONSA-N. The full InChI is InChI=1S/C20H30NO7P/c1-5-25-29(22,26-6-2)28-17-12-13-24-21(14-16-10-8-7-9-11-16)19(17)18-15-23-20(3,4)27-18/h7-12,18-19H,5-6,13-15H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate?
[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate has a molecular weight of 427.43 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate is sourced from PubChem (CID 135011066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).