methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate

C15H21NO5S — CID 125130880

IUPACmethyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N1C[C@@H](C)Oc2ccc(C)cc21
InChIInChI=1S/C15H21NO5S/c1-11-6-7-14-13(9-11)16(10-12(2)21-14)22(18,19)8-4-5-15(17)20-3/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m1/s1
InChIKeyYBRDDOCZSVVOIO-GFCCVEGCSA-N
MW327.40 g/mol
LogP1.87
Rot. Bonds5

About methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate

methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate (PubChem CID 125130880) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate
PubChem CID125130880
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N1C[C@@H](C)Oc2ccc(C)cc21
InChIInChI=1S/C15H21NO5S/c1-11-6-7-14-13(9-11)16(10-12(2)21-14)22(18,19)8-4-5-15(17)20-3/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m1/s1
InChIKeyYBRDDOCZSVVOIO-GFCCVEGCSA-N
XLogP1.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051830
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
CID 95051833
methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate
CID 61457605
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 22512852
N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678797
methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate
CID 92682509
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 129293202
2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340754
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide
CID 22512885
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate?
The IUPAC name of methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate (CID 125130880) is methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate.
What is the SMILES notation for methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate?
The canonical SMILES for methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate is COC(=O)CCCS(=O)(=O)N1C[C@@H](C)Oc2ccc(C)cc21.
What is the InChIKey of methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate?
The InChIKey is YBRDDOCZSVVOIO-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11-6-7-14-13(9-11)16(10-12(2)21-14)22(18,19)8-4-5-15(17)20-3/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate?
methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate has a molecular weight of 327.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate is sourced from PubChem (CID 125130880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).