methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate

C11H13NO4 — CID 123651404

IUPACmethyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(O)CCO2
InChIInChI=1S/C11H13NO4/c1-15-11(14)7-2-3-9-8(6-7)12-10(13)4-5-16-9/h2-3,6,10,12-13H,4-5H2,1H3
InChIKeyYHBKCKAGEIHGCO-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.99
Rot. Bonds1

About methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate

methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate (PubChem CID 123651404) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
PubChem CID123651404
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(O)CCO2
InChIInChI=1S/C11H13NO4/c1-15-11(14)7-2-3-9-8(6-7)12-10(13)4-5-16-9/h2-3,6,10,12-13H,4-5H2,1H3
InChIKeyYHBKCKAGEIHGCO-UHFFFAOYSA-N
XLogP0.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84628338
methyl 2-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84634284
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100069
methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 155904773
methyl 2-methoxy-2,3-dihydro-1H-indole-6-carboxylate
CID 91608162
methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
CID 118654720
methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 57332140
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
methyl 3-methyl-4-(oxan-4-yl)benzoate
CID 163758903

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate?
The IUPAC name of methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate (CID 123651404) is methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate is COC(=O)c1ccc2c(c1)NC(O)CCO2.
What is the InChIKey of methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate?
The InChIKey is YHBKCKAGEIHGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-11(14)7-2-3-9-8(6-7)12-10(13)4-5-16-9/h2-3,6,10,12-13H,4-5H2,1H3.
What are the key properties of methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate?
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate has a molecular weight of 223.23 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate is sourced from PubChem (CID 123651404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).