ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate

C16H21NO4 — CID 58989534

IUPACethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(c1)CC(=O)NCC2
InChIInChI=1S/C16H21NO4/c1-4-20-15(19)16(2,3)21-13-6-5-11-7-8-17-14(18)10-12(11)9-13/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyPLVUSBCSMCWXDZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.62
Rot. Bonds4

About ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate

ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate (PubChem CID 58989534) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate
PubChem CID58989534
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(c1)CC(=O)NCC2
InChIInChI=1S/C16H21NO4/c1-4-20-15(19)16(2,3)21-13-6-5-11-7-8-17-14(18)10-12(11)9-13/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyPLVUSBCSMCWXDZ-UHFFFAOYSA-N
XLogP1.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate (CID 58989534) is ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc2c(c1)CC(=O)NCC2.
What is the InChIKey of ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate?
The InChIKey is PLVUSBCSMCWXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-20-15(19)16(2,3)21-13-6-5-11-7-8-17-14(18)10-12(11)9-13/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate?
ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate has a molecular weight of 291.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate is sourced from PubChem (CID 58989534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).