tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C22H27NO4 — CID 157194590

IUPACtert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)N(Cc1ccccc1)C[C@H](CO)O2
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)12-17-9-10-20-19(11-17)23(14-18(15-24)26-20)13-16-7-5-4-6-8-16/h4-11,18,24H,12-15H2,1-3H3/t18-/m1/s1
InChIKeyAQCFIQYYLYVSKU-GOSISDBHSA-N
MW369.46 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 157194590) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID157194590
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nametert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)N(Cc1ccccc1)C[C@H](CO)O2
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)12-17-9-10-20-19(11-17)23(14-18(15-24)26-20)13-16-7-5-4-6-8-16/h4-11,18,24H,12-15H2,1-3H3/t18-/m1/s1
InChIKeyAQCFIQYYLYVSKU-GOSISDBHSA-N
XLogP3.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123289391
tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate
CID 149039355
(2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
CID 118163533
tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180998
2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid
CID 122638061
(2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 162119968
2,2-dimethyl-3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 158924329
tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158906068
tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 147067600
[(2R)-4-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
CID 97238204
tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159941470
tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate
CID 121207703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 157194590) is tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(C)(C)OC(=O)Cc1ccc2c(c1)N(Cc1ccccc1)C[C@H](CO)O2.
What is the InChIKey of tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is AQCFIQYYLYVSKU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-21(25)12-17-9-10-20-19(11-17)23(14-18(15-24)26-20)13-16-7-5-4-6-8-16/h4-11,18,24H,12-15H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 369.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 157194590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).