methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate

C18H24N2O7 — CID 142482583

IUPACmethyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate
SMILESCNCc1ccccc1NC(=O)OC1CC(OC(C)=O)CC(C(=O)OC)O1
InChIInChI=1S/C18H24N2O7/c1-11(21)25-13-8-15(17(22)24-3)26-16(9-13)27-18(23)20-14-7-5-4-6-12(14)10-19-2/h4-7,13,15-16,19H,8-10H2,1-3H3,(H,20,23)
InChIKeyYNSVBHBQJJYUDP-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.56
Rot. Bonds6

About methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate

methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate (PubChem CID 142482583) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate
PubChem CID142482583
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Namemethyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate
SMILESCNCc1ccccc1NC(=O)OC1CC(OC(C)=O)CC(C(=O)OC)O1
InChIInChI=1S/C18H24N2O7/c1-11(21)25-13-8-15(17(22)24-3)26-16(9-13)27-18(23)20-14-7-5-4-6-12(14)10-19-2/h4-7,13,15-16,19H,8-10H2,1-3H3,(H,20,23)
InChIKeyYNSVBHBQJJYUDP-UHFFFAOYSA-N
XLogP1.56
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate with MolForge

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Related Compounds

chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate
CID 142482618
N-[2-(methylaminomethyl)phenyl]-2-phenylacetamide
CID 43601028
acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide
CID 169179077
methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate
CID 145416026
N-[2-[[(3-methoxycyclobutyl)amino]methyl]phenyl]acetamide
CID 113429848
N-[2-(methylaminomethyl)phenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106893270
1-(4-methoxyphenyl)-3-[2-(methylaminomethyl)phenyl]urea
CID 43602404
ethyl 2-[2-(methylaminomethyl)anilino]-2-oxoacetate
CID 61408382
3,5-dimethoxy-4-methyl-N-[2-(methylaminomethyl)phenyl]benzamide;hydrochloride
CID 119437963
methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate
CID 155333305
methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 162745250
N-[2-(methylaminomethyl)phenyl]-2-methylsulfanylacetamide
CID 43600953

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate (CID 142482583) is methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate is CNCc1ccccc1NC(=O)OC1CC(OC(C)=O)CC(C(=O)OC)O1.
What is the InChIKey of methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate?
The InChIKey is YNSVBHBQJJYUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-11(21)25-13-8-15(17(22)24-3)26-16(9-13)27-18(23)20-14-7-5-4-6-12(14)10-19-2/h4-7,13,15-16,19H,8-10H2,1-3H3,(H,20,23).
What are the key properties of methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate?
methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate is sourced from PubChem (CID 142482583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).