chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate

C17H24ClNO6 — CID 142482618

IUPACchloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate
SMILESCCl.COC(=O)[C@@H]1CC(OC(C)=O)CC(Oc2ccc(C)cc2N)O1
InChIInChI=1S/C16H21NO6.CH3Cl/c1-9-4-5-13(12(17)6-9)22-15-8-11(21-10(2)18)7-14(23-15)16(19)20-3;1-2/h4-6,11,14-15H,7-8,17H2,1-3H3;1H3/t11?,14-,15?;/m0./s1
InChIKeyQLJBLDMQDVEOHZ-GEESZHPVSA-N
MW373.83 g/mol
LogP2.42
Rot. Bonds4

About chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate

chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate (PubChem CID 142482618) has the molecular formula C17H24ClNO6 and a molecular weight of 373.83 g/mol. Its IUPAC name is chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namechloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate
PubChem CID142482618
Molecular FormulaC17H24ClNO6
Molecular Weight373.83 g/mol
Exact Mass373.13
IUPAC Namechloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate
SMILESCCl.COC(=O)[C@@H]1CC(OC(C)=O)CC(Oc2ccc(C)cc2N)O1
InChIInChI=1S/C16H21NO6.CH3Cl/c1-9-4-5-13(12(17)6-9)22-15-8-11(21-10(2)18)7-14(23-15)16(19)20-3;1-2/h4-6,11,14-15H,7-8,17H2,1-3H3;1H3/t11?,14-,15?;/m0./s1
InChIKeyQLJBLDMQDVEOHZ-GEESZHPVSA-N
XLogP2.42
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide
CID 169179077
methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
CID 171561391
methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate
CID 145416026
methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 142425444
methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate
CID 142482583
methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 175828851
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate
CID 135324152
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate
CID 135324042
methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
CID 139435162
(2-amino-4-methylphenyl) methyl carbonate
CID 130705115
5-methyl-2-(oxan-4-yloxy)aniline
CID 61267533
methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate
CID 145415845

Frequently Asked Questions

What is the IUPAC name of chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate?
The IUPAC name of chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate (CID 142482618) is chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate.
What is the SMILES notation for chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate?
The canonical SMILES for chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate is CCl.COC(=O)[C@@H]1CC(OC(C)=O)CC(Oc2ccc(C)cc2N)O1.
What is the InChIKey of chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate?
The InChIKey is QLJBLDMQDVEOHZ-GEESZHPVSA-N. The full InChI is InChI=1S/C16H21NO6.CH3Cl/c1-9-4-5-13(12(17)6-9)22-15-8-11(21-10(2)18)7-14(23-15)16(19)20-3;1-2/h4-6,11,14-15H,7-8,17H2,1-3H3;1H3/t11?,14-,15?;/m0./s1.
What are the key properties of chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate?
chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate has a molecular weight of 373.83 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate is sourced from PubChem (CID 142482618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).