methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate

C16H20N2O4 — CID 31321337

IUPACmethyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCCCCC2=O)c1
InChIInChI=1S/C16H20N2O4/c1-22-16(21)12-6-5-7-13(10-12)17-14(19)11-18-9-4-2-3-8-15(18)20/h5-7,10H,2-4,8-9,11H2,1H3,(H,17,19)
InChIKeyYLHSGFVENSJNKB-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.81
Rot. Bonds4

About methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate

methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate (PubChem CID 31321337) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate
PubChem CID31321337
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCCCCC2=O)c1
InChIInChI=1S/C16H20N2O4/c1-22-16(21)12-6-5-7-13(10-12)17-14(19)11-18-9-4-2-3-8-15(18)20/h5-7,10H,2-4,8-9,11H2,1H3,(H,17,19)
InChIKeyYLHSGFVENSJNKB-UHFFFAOYSA-N
XLogP1.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9209614
N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 28543386
N-(3-fluorophenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzamide
CID 55887711
methyl 4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 9068811
methyl 2-[3-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]phenyl]acetate
CID 99588705
N-(3-hydroxyphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 28789155
2-[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenoxy]acetic acid
CID 119224754
N-(4-methoxy-3-methylphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 87032394
N-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9067963
methyl 4-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7727985
3-[3-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]propanoic acid
CID 120613759
4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]benzamide
CID 110689860

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate (CID 31321337) is methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN2CCCCCC2=O)c1.
What is the InChIKey of methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate?
The InChIKey is YLHSGFVENSJNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-22-16(21)12-6-5-7-13(10-12)17-14(19)11-18-9-4-2-3-8-15(18)20/h5-7,10H,2-4,8-9,11H2,1H3,(H,17,19).
What are the key properties of methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate?
methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate has a molecular weight of 304.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 31321337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).