methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C13H17NO3 — CID 122466637

IUPACmethyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)O[C@@H](C)CN(C)C2
InChIInChI=1S/C13H17NO3/c1-9-7-14(2)8-11-5-4-10(13(15)16-3)6-12(11)17-9/h4-6,9H,7-8H2,1-3H3/t9-/m0/s1
InChIKeyCTUAHYFJTAJPLG-VIFPVBQESA-N
MW235.28 g/mol
LogP1.69
Rot. Bonds1

About methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 122466637) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID122466637
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)O[C@@H](C)CN(C)C2
InChIInChI=1S/C13H17NO3/c1-9-7-14(2)8-11-5-4-10(13(15)16-3)6-12(11)17-9/h4-6,9H,7-8H2,1-3H3/t9-/m0/s1
InChIKeyCTUAHYFJTAJPLG-VIFPVBQESA-N
XLogP1.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437943
4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437797
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19355181
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595
methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 84634279
methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 126677837
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642
methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate
CID 118757518
(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165488195
methyl 6-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]pyridine-3-carboxylate
CID 31703991

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 122466637) is methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)O[C@@H](C)CN(C)C2.
What is the InChIKey of methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is CTUAHYFJTAJPLG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-7-14(2)8-11-5-4-10(13(15)16-3)6-12(11)17-9/h4-6,9H,7-8H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 122466637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).