methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate

C10H16N2O3 — CID 23598679

IUPACmethyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate
SMILESCOC(=O)CN1CC(C)=CCC(N)C1=O
InChIInChI=1S/C10H16N2O3/c1-7-3-4-8(11)10(14)12(5-7)6-9(13)15-2/h3,8H,4-6,11H2,1-2H3
InChIKeyWPIMWIHRTNPRBD-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.33
Rot. Bonds2

About methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate

methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate (PubChem CID 23598679) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate
PubChem CID23598679
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Namemethyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate
SMILESCOC(=O)CN1CC(C)=CCC(N)C1=O
InChIInChI=1S/C10H16N2O3/c1-7-3-4-8(11)10(14)12(5-7)6-9(13)15-2/h3,8H,4-6,11H2,1-2H3
InChIKeyWPIMWIHRTNPRBD-UHFFFAOYSA-N
XLogP-0.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2,3,4,7-tetrahydro-2-oxo-1H-azepine-1-acetate
CID 15235395
methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate
CID 135054618
methyl (2S)-2-acetamido-5-methylhex-4-enoate
CID 11687078
methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
CID 23598681
(3-Amino-2-oxo-2,3,4,7-tetrahydroazepin-1-yl) acetic acid methyl ester
CID 23598686
(6-Hydroxymethyl-3-amino-2-oxo-2,3,4,7-tetrahydro-azepin-1-yl)-acetic acid methyl ester
CID 23598687
methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
CID 58595232
methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
CID 58595248
methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
CID 58595266
CID 59870981
CID 59870981
ethyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
CID 69601363
Methyl 2-acetamido-5-methylhex-4-enoate
CID 73062249

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate?
The IUPAC name of methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate (CID 23598679) is methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate.
What is the SMILES notation for methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate?
The canonical SMILES for methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate is COC(=O)CN1CC(C)=CCC(N)C1=O.
What is the InChIKey of methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate?
The InChIKey is WPIMWIHRTNPRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-7-3-4-8(11)10(14)12(5-7)6-9(13)15-2/h3,8H,4-6,11H2,1-2H3.
What are the key properties of methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate?
methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate has a molecular weight of 212.25 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate is sourced from PubChem (CID 23598679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).