methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

C12H15NO3 — CID 155904773

IUPACmethyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCN[C@H]2C
InChIInChI=1S/C12H15NO3/c1-8-10-4-3-9(12(14)15-2)7-11(10)16-6-5-13-8/h3-4,7-8,13H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyAQKMRLWSJPMSCX-QMMMGPOBSA-N
MW221.26 g/mol
LogP1.52
Rot. Bonds1

About methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (PubChem CID 155904773) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
PubChem CID155904773
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCN[C@H]2C
InChIInChI=1S/C12H15NO3/c1-8-10-4-3-9(12(14)15-2)7-11(10)16-6-5-13-8/h3-4,7-8,13H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyAQKMRLWSJPMSCX-QMMMGPOBSA-N
XLogP1.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122440187
methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate
CID 164586379
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate
CID 171604441
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404
methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
CID 131724883
methyl 2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
CID 22481669
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate
CID 171487774
methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
CID 66820482
methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (CID 155904773) is methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)OCCN[C@H]2C.
What is the InChIKey of methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The InChIKey is AQKMRLWSJPMSCX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-10-4-3-9(12(14)15-2)7-11(10)16-6-5-13-8/h3-4,7-8,13H,5-6H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 155904773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).