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

C9H14N2O3 — CID 79897321

IUPACmethyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCCNC(=O)C1
InChIInChI=1S/C9H14N2O3/c1-14-9(13)3-6-11-5-2-4-10-8(12)7-11/h3,6H,2,4-5,7H2,1H3,(H,10,12)
InChIKeyRQUOMUIXJRBBBL-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.50
Rot. Bonds2

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

methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate (PubChem CID 79897321) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate
PubChem CID79897321
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCCNC(=O)C1
InChIInChI=1S/C9H14N2O3/c1-14-9(13)3-6-11-5-2-4-10-8(12)7-11/h3,6H,2,4-5,7H2,1H3,(H,10,12)
InChIKeyRQUOMUIXJRBBBL-UHFFFAOYSA-N
XLogP-0.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178
4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one
CID 70562290
methyl 2-oxo-1,3-diazinane-1-carboxylate
CID 154375641
methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate
CID 65366327
methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate
CID 79896794
ethyl 3-oxo-1,4-diazepane-1-carboxylate
CID 62897975
methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate
CID 79896522
methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate
CID 122642283
N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 62896707
ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate
CID 65363959
3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid
CID 65366616
tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 114518397

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate (CID 79897321) is methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate is COC(=O)C=CN1CCCNC(=O)C1.
What is the InChIKey of methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate?
The InChIKey is RQUOMUIXJRBBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-14-9(13)3-6-11-5-2-4-10-8(12)7-11/h3,6H,2,4-5,7H2,1H3,(H,10,12).
What are the key properties of methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate?
methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate has a molecular weight of 198.22 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate is sourced from PubChem (CID 79897321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).