methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate

C10H18N2O3 — CID 65366327

IUPACmethyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)C(C)CN1CCCNC(=O)C1
InChIInChI=1S/C10H18N2O3/c1-8(10(14)15-2)6-12-5-3-4-11-9(13)7-12/h8H,3-7H2,1-2H3,(H,11,13)
InChIKeyFOCYSYCASXYLJA-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.38
Rot. Bonds3

About methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate

methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate (PubChem CID 65366327) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate
PubChem CID65366327
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Namemethyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)C(C)CN1CCCNC(=O)C1
InChIInChI=1S/C10H18N2O3/c1-8(10(14)15-2)6-12-5-3-4-11-9(13)7-12/h8H,3-7H2,1-2H3,(H,11,13)
InChIKeyFOCYSYCASXYLJA-UHFFFAOYSA-N
XLogP-0.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate?
The IUPAC name of methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate (CID 65366327) is methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate is COC(=O)C(C)CN1CCCNC(=O)C1.
What is the InChIKey of methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate?
The InChIKey is FOCYSYCASXYLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-8(10(14)15-2)6-12-5-3-4-11-9(13)7-12/h8H,3-7H2,1-2H3,(H,11,13).
What are the key properties of methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate?
methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate has a molecular weight of 214.26 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate is sourced from PubChem (CID 65366327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).