(1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol

C14H19NO4 — CID 134857665

IUPAC(1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
SMILESCOC1=CCON(Cc2ccccc2)[C@H]1[C@H](O)CO
InChIInChI=1S/C14H19NO4/c1-18-13-7-8-19-15(14(13)12(17)10-16)9-11-5-3-2-4-6-11/h2-7,12,14,16-17H,8-10H2,1H3/t12-,14+/m1/s1
InChIKeyPQZOOOXYPGFFSC-OCCSQVGLSA-N
MW265.31 g/mol
LogP0.69
Rot. Bonds5

About (1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol

(1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol (PubChem CID 134857665) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
PubChem CID134857665
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
SMILESCOC1=CCON(Cc2ccccc2)[C@H]1[C@H](O)CO
InChIInChI=1S/C14H19NO4/c1-18-13-7-8-19-15(14(13)12(17)10-16)9-11-5-3-2-4-6-11/h2-7,12,14,16-17H,8-10H2,1H3/t12-,14+/m1/s1
InChIKeyPQZOOOXYPGFFSC-OCCSQVGLSA-N
XLogP0.69
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol with MolForge

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Related Compounds

(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-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
(1S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3,4-diol
CID 10857488
1-[Benzyl(hydroxy)amino]hex-5-ene-2,3-diol
CID 10879149
(1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol
CID 11117669
(2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol
CID 11276120
(1R,2S,3S,4R)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol
CID 11345097
(E,2R,3R)-3-[benzyl(methyl)amino]-5-phenylpent-4-ene-1,2-diol
CID 11748506
(2S,3S)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
CID 14965640
(2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
CID 14965641
2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 16037347

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol (CID 134857665) is (1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol is COC1=CCON(Cc2ccccc2)[C@H]1[C@H](O)CO.
What is the InChIKey of (1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
The InChIKey is PQZOOOXYPGFFSC-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H19NO4/c1-18-13-7-8-19-15(14(13)12(17)10-16)9-11-5-3-2-4-6-11/h2-7,12,14,16-17H,8-10H2,1H3/t12-,14+/m1/s1.
What are the key properties of (1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
(1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol has a molecular weight of 265.31 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol is sourced from PubChem (CID 134857665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).