1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate

C16H19NO5 — CID 59142733

IUPAC1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
SMILESCOC(=O)C1=C(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H19NO5/c1-21-15(19)13-7-9-17(10-8-14(13)18)16(20)22-11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3
InChIKeyAACPNZQDVJGDPD-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.40
Rot. Bonds3

About 1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate

1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate (PubChem CID 59142733) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
PubChem CID59142733
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
SMILESCOC(=O)C1=C(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H19NO5/c1-21-15(19)13-7-9-17(10-8-14(13)18)16(20)22-11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3
InChIKeyAACPNZQDVJGDPD-UHFFFAOYSA-N
XLogP2.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58977285
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl piperidine-1-carboxylate
CID 158057698
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58977818
benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59555173
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 4-(piperidin-1-ylmethylidene)piperidine-1-carboxylate
CID 86642880

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate (CID 59142733) is 1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate is COC(=O)C1=C(O)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate?
The InChIKey is AACPNZQDVJGDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-15(19)13-7-9-17(10-8-14(13)18)16(20)22-11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3.
What are the key properties of 1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate?
1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate is sourced from PubChem (CID 59142733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).