3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid

C9H16N2O4 — CID 103157501

IUPAC3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid
SMILESCOC(CC(=O)O)CN1CCCNC1=O
InChIInChI=1S/C9H16N2O4/c1-15-7(5-8(12)13)6-11-4-2-3-10-9(11)14/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
InChIKeyYEJQWGVONUQTNB-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.11
Rot. Bonds5

About 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid

3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid (PubChem CID 103157501) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid
PubChem CID103157501
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid
SMILESCOC(CC(=O)O)CN1CCCNC1=O
InChIInChI=1S/C9H16N2O4/c1-15-7(5-8(12)13)6-11-4-2-3-10-9(11)14/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
InChIKeyYEJQWGVONUQTNB-UHFFFAOYSA-N
XLogP-0.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methane;1-(2-methylpropyl)-1,3-diazinan-2-one
CID 158406358
1-ethyl-1,3-diazinan-2-one
CID 21479220
(3S)-3-amino-N-cyclopropyl-2-hydroxy-4-(2-oxo-1,3-diazinan-1-yl)butanamide;hydrochloride
CID 162695702
1-[3-(dimethoxymethylsilyl)propyl]-1,3-diazacycloicosan-2-one
CID 123819213
4-[(2-oxo-1,3-diazinan-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 79525514
3-methyl-2-[(2-oxoimidazolidin-1-yl)methyl]butanoic acid
CID 65219873
1-(sulfanylmethyl)-1,3-diazinan-2-one
CID 118952516
1-[(1-hydroxycyclopentyl)methyl]-1,3-diazinan-2-one
CID 115371225
ethyl 4-(2-oxo-1,3-diazinan-1-yl)butanoate
CID 115371201
1-(3,3-diethoxypropyl)-1,3-diazinan-2-one
CID 69224786
methyl 2-oxo-1,3-diazinane-1-carboxylate
CID 154375641
CID 166544725
CID 166544725

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
The IUPAC name of 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid (CID 103157501) is 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
The canonical SMILES for 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid is COC(CC(=O)O)CN1CCCNC1=O.
What is the InChIKey of 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
The InChIKey is YEJQWGVONUQTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-15-7(5-8(12)13)6-11-4-2-3-10-9(11)14/h7H,2-6H2,1H3,(H,10,14)(H,12,13).
What are the key properties of 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid is sourced from PubChem (CID 103157501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).