methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate

C8H14N2O3 — CID 131131607

IUPACmethyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCNC(=O)CC1C
InChIInChI=1S/C8H14N2O3/c1-6-5-7(11)9-3-4-10(6)8(12)13-2/h6H,3-5H2,1-2H3,(H,9,11)
InChIKeyDSDUUZSAAUTYBW-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.04
Rot. Bonds

About methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate

methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate (PubChem CID 131131607) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate
PubChem CID131131607
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Namemethyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCNC(=O)CC1C
InChIInChI=1S/C8H14N2O3/c1-6-5-7(11)9-3-4-10(6)8(12)13-2/h6H,3-5H2,1-2H3,(H,9,11)
InChIKeyDSDUUZSAAUTYBW-UHFFFAOYSA-N
XLogP-0.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 167823776
methyl 2-oxoimidazolidine-1-carboxylate
CID 11788357
dimethyl (2S,5S)-2,5-dimethylpiperazine-1,4-dicarboxylate
CID 756933
methyl 2,4-dimethylpiperidine-1-carboxylate
CID 115643665
methyl (2S,4R)-2,4-dimethylpiperidine-1-carboxylate
CID 145048176
N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 167929823
methyl 3-methylmorpholine-4-carboxylate
CID 110292243
1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine
CID 145012522
4-(2-methylpiperazine-1-carbonyl)pyrrolidin-2-one;hydrochloride
CID 119473611
methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 110656859
4-(2,3-dimethylpiperazine-1-carbonyl)piperidin-2-one
CID 120572888
tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate
CID 142566979

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate (CID 131131607) is methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate is COC(=O)N1CCNC(=O)CC1C.
What is the InChIKey of methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is DSDUUZSAAUTYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-6-5-7(11)9-3-4-10(6)8(12)13-2/h6H,3-5H2,1-2H3,(H,9,11).
What are the key properties of methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate?
methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 131131607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).