methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate

C14H18N2O3 — CID 60711017

IUPACmethyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCNC(=O)CC2)cc1
InChIInChI=1S/C14H18N2O3/c1-19-14(18)12-4-2-11(3-5-12)10-16-8-6-13(17)15-7-9-16/h2-5H,6-10H2,1H3,(H,15,17)
InChIKeyCRDWVRCYWKITCF-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.80
Rot. Bonds3

About methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate

methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate (PubChem CID 60711017) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
PubChem CID60711017
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCNC(=O)CC2)cc1
InChIInChI=1S/C14H18N2O3/c1-19-14(18)12-4-2-11(3-5-12)10-16-8-6-13(17)15-7-9-16/h2-5H,6-10H2,1H3,(H,15,17)
InChIKeyCRDWVRCYWKITCF-UHFFFAOYSA-N
XLogP0.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
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2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
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methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
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CID 91058737

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate (CID 60711017) is methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCNC(=O)CC2)cc1.
What is the InChIKey of methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate?
The InChIKey is CRDWVRCYWKITCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-19-14(18)12-4-2-11(3-5-12)10-16-8-6-13(17)15-7-9-16/h2-5H,6-10H2,1H3,(H,15,17).
What are the key properties of methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate?
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate has a molecular weight of 262.31 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate is sourced from PubChem (CID 60711017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).