methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate

C13H18N2O3 — CID 55159851

IUPACmethyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
SMILESCOC(=O)C(N)CN1CCOc2ccccc2C1
InChIInChI=1S/C13H18N2O3/c1-17-13(16)11(14)9-15-6-7-18-12-5-3-2-4-10(12)8-15/h2-5,11H,6-9,14H2,1H3
InChIKeyDXTWRYFUKPZDKZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.38
Rot. Bonds3

About methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate

methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate (PubChem CID 55159851) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
PubChem CID55159851
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
SMILESCOC(=O)C(N)CN1CCOc2ccccc2C1
InChIInChI=1S/C13H18N2O3/c1-17-13(16)11(14)9-15-6-7-18-12-5-3-2-4-10(12)8-15/h2-5,11H,6-9,14H2,1H3
InChIKeyDXTWRYFUKPZDKZ-UHFFFAOYSA-N
XLogP0.38
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
CID 156858057
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid
CID 63192811
(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine
CID 112736679
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpropan-2-amine
CID 63189675
1-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine
CID 112735507
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-methylphenyl)ethanol
CID 63192897
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)hexan-2-amine
CID 63189422
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide
CID 63193188
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine
CID 107521114
2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
CID 166748781

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate (CID 55159851) is methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate is COC(=O)C(N)CN1CCOc2ccccc2C1.
What is the InChIKey of methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate?
The InChIKey is DXTWRYFUKPZDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-13(16)11(14)9-15-6-7-18-12-5-3-2-4-10(12)8-15/h2-5,11H,6-9,14H2,1H3.
What are the key properties of methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate?
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate has a molecular weight of 250.30 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate is sourced from PubChem (CID 55159851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).