methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate

C16H23NO2 — CID 79619970

IUPACmethyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate
SMILESCOC(=O)C(C)(C)CN1CCc2ccccc2CC1
InChIInChI=1S/C16H23NO2/c1-16(2,15(18)19-3)12-17-10-8-13-6-4-5-7-14(13)9-11-17/h4-7H,8-12H2,1-3H3
InChIKeyRJKHAKMXNCYKRV-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.29
Rot. Bonds3

About methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate

methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate (PubChem CID 79619970) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate
PubChem CID79619970
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate
SMILESCOC(=O)C(C)(C)CN1CCc2ccccc2CC1
InChIInChI=1S/C16H23NO2/c1-16(2,15(18)19-3)12-17-10-8-13-6-4-5-7-14(13)9-11-17/h4-7H,8-12H2,1-3H3
InChIKeyRJKHAKMXNCYKRV-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate with MolForge

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Related Compounds

methyl 3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropanoate
CID 79624325
methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate
CID 58820396
methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylpropanoate
CID 79621757
methyl 2,2-dimethyl-3-(2-oxo-1-pyridinyl)propanoate
CID 79629550
methyl 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethylpropanoate
CID 106670150
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid
CID 62271000
methyl 3-(3-hydroxy-3-methylazetidin-1-yl)-2,2-dimethylpropanoate
CID 79620337
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024556
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid
CID 106713887
methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate (CID 79619970) is methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate is COC(=O)C(C)(C)CN1CCc2ccccc2CC1.
What is the InChIKey of methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate?
The InChIKey is RJKHAKMXNCYKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,15(18)19-3)12-17-10-8-13-6-4-5-7-14(13)9-11-17/h4-7H,8-12H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate?
methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate has a molecular weight of 261.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate is sourced from PubChem (CID 79619970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).