2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid

C12H22N2O3 — CID 117002198

IUPAC2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid
SMILESCCCCCN1CC(CC(=O)O)CN(C)C1=O
InChIInChI=1S/C12H22N2O3/c1-3-4-5-6-14-9-10(7-11(15)16)8-13(2)12(14)17/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyQTPZOHYBNLSVFQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.63
Rot. Bonds6

About 2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid

2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid (PubChem CID 117002198) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid
PubChem CID117002198
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid
SMILESCCCCCN1CC(CC(=O)O)CN(C)C1=O
InChIInChI=1S/C12H22N2O3/c1-3-4-5-6-14-9-10(7-11(15)16)8-13(2)12(14)17/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyQTPZOHYBNLSVFQ-UHFFFAOYSA-N
XLogP1.63
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(hydroxymethyl)-1-undecylpyrrolidin-2-one
CID 175080693
2-(1-octan-2-ylazetidin-3-yl)acetic acid
CID 65069289
2-[1-(hexylcarbamoyl)azetidin-3-yl]acetic acid
CID 64617301
2-(1-decylpiperidin-3-yl)acetic acid
CID 62689590
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
1,3-dioctylimidazolidin-2-one
CID 19987667
2-(6,6-dimethyl-1-pentylpiperidin-3-yl)acetic acid
CID 117021293
2-(3-ethyl-2-oxo-1,3-oxazinan-5-yl)acetic acid
CID 117002133
4-(chloromethyl)-1-nonylpyrrolidin-2-one
CID 168507077
2-(1-ethylazetidin-3-yl)acetic acid;hydrochloride
CID 170915600
6-oxo-1-pentylpiperidine-3-carboxylic acid
CID 62230465

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid?
The IUPAC name of 2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid (CID 117002198) is 2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid is CCCCCN1CC(CC(=O)O)CN(C)C1=O.
What is the InChIKey of 2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid?
The InChIKey is QTPZOHYBNLSVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-4-5-6-14-9-10(7-11(15)16)8-13(2)12(14)17/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid?
2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid has a molecular weight of 242.32 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2-oxo-3-pentyl-1,3-diazinan-5-yl)acetic acid is sourced from PubChem (CID 117002198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).