methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate

C13H17N3O3 — CID 63000471

IUPACmethyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCNC(=O)CC1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)10-8-9(14)2-3-11(10)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7,14H2,1H3,(H,15,17)
InChIKeyZKYLWQRUMPBPQO-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.38
Rot. Bonds2

About methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate

methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate (PubChem CID 63000471) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
PubChem CID63000471
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCNC(=O)CC1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)10-8-9(14)2-3-11(10)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7,14H2,1H3,(H,15,17)
InChIKeyZKYLWQRUMPBPQO-UHFFFAOYSA-N
XLogP0.38
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
methyl 5-amino-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 61313257
methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
CID 63601599
3-amino-N,N-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)benzamide
CID 82992471
ethyl 2-amino-3-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 115546025
1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one
CID 63002704
5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 60706427
methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate
CID 63604074
methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311881
5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
CID 65363963
1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one
CID 63004090
1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one
CID 102713358

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate?
The IUPAC name of methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate (CID 63000471) is methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate is COC(=O)c1cc(N)ccc1N1CCNC(=O)CC1.
What is the InChIKey of methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate?
The InChIKey is ZKYLWQRUMPBPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-19-13(18)10-8-9(14)2-3-11(10)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7,14H2,1H3,(H,15,17).
What are the key properties of methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate?
methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate has a molecular weight of 263.30 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate is sourced from PubChem (CID 63000471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).