methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate

C12H14N2O3 — CID 138974808

IUPACmethyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2CCNC(=O)N2)cc1
InChIInChI=1S/C12H14N2O3/c1-17-11(15)9-4-2-8(3-5-9)10-6-7-13-12(16)14-10/h2-5,10H,6-7H2,1H3,(H2,13,14,16)
InChIKeyMEUMGHRZHAGQBR-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.22
Rot. Bonds2

About methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate

methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate (PubChem CID 138974808) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
PubChem CID138974808
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2CCNC(=O)N2)cc1
InChIInChI=1S/C12H14N2O3/c1-17-11(15)9-4-2-8(3-5-9)10-6-7-13-12(16)14-10/h2-5,10H,6-7H2,1H3,(H2,13,14,16)
InChIKeyMEUMGHRZHAGQBR-UHFFFAOYSA-N
XLogP1.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 164666440
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methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
4-[(4S)-2-oxoimidazolidin-4-yl]benzoic acid
CID 131480890
methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
CID 125468766
methyl 4-(4-cyclobutylpiperidin-2-yl)benzoate
CID 170366555
methyl 4-(4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3119561
methyl 4-(2-oxooxolan-3-yl)benzoate
CID 138963901
methyl 4-[(2R,4R)-4-(difluoromethoxy)piperidin-2-yl]benzoate
CID 170982626
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate
CID 102064566
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CID 169049754

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate?
The IUPAC name of methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate (CID 138974808) is methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate?
The canonical SMILES for methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate is COC(=O)c1ccc(C2CCNC(=O)N2)cc1.
What is the InChIKey of methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate?
The InChIKey is MEUMGHRZHAGQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-17-11(15)9-4-2-8(3-5-9)10-6-7-13-12(16)14-10/h2-5,10H,6-7H2,1H3,(H2,13,14,16).
What are the key properties of methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate?
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate has a molecular weight of 234.25 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate is sourced from PubChem (CID 138974808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).