3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate

C17H19NO5 — CID 174555944

IUPAC3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(CO)(C(=O)OCc2ccccc2)CC=C1N
InChIInChI=1S/C17H19NO5/c1-22-15(20)13-9-17(11-19,8-7-14(13)18)16(21)23-10-12-5-3-2-4-6-12/h2-7,9,19H,8,10-11,18H2,1H3
InChIKeyJLAACFCGOBHDDF-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.05
Rot. Bonds5

About 3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate

3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate (PubChem CID 174555944) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate
PubChem CID174555944
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(CO)(C(=O)OCc2ccccc2)CC=C1N
InChIInChI=1S/C17H19NO5/c1-22-15(20)13-9-17(11-19,8-7-14(13)18)16(21)23-10-12-5-3-2-4-6-12/h2-7,9,19H,8,10-11,18H2,1H3
InChIKeyJLAACFCGOBHDDF-UHFFFAOYSA-N
XLogP1.05
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 595908
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
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benzyl propanoate;methyl benzoate
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benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
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benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate
CID 146204157
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 67253255
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 163454781
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CID 177254785

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate (CID 174555944) is 3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate is COC(=O)C1=CC(CO)(C(=O)OCc2ccccc2)CC=C1N.
What is the InChIKey of 3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate?
The InChIKey is JLAACFCGOBHDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-22-15(20)13-9-17(11-19,8-7-14(13)18)16(21)23-10-12-5-3-2-4-6-12/h2-7,9,19H,8,10-11,18H2,1H3.
What are the key properties of 3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate?
3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 174555944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).