2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid

C13H20N2O3 — CID 114172600

IUPAC2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC1=CCCN(C(=O)N2CC(C(C)C(=O)O)C2)C1
InChIInChI=1S/C13H20N2O3/c1-9-4-3-5-14(6-9)13(18)15-7-11(8-15)10(2)12(16)17/h4,10-11H,3,5-8H2,1-2H3,(H,16,17)
InChIKeyMCEFKCYXMQNQEV-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.41
Rot. Bonds2

About 2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid

2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid (PubChem CID 114172600) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid
PubChem CID114172600
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC1=CCCN(C(=O)N2CC(C(C)C(=O)O)C2)C1
InChIInChI=1S/C13H20N2O3/c1-9-4-3-5-14(6-9)13(18)15-7-11(8-15)10(2)12(16)17/h4,10-11H,3,5-8H2,1-2H3,(H,16,17)
InChIKeyMCEFKCYXMQNQEV-UHFFFAOYSA-N
XLogP1.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-pyrrolidin-1-ylmethanone
CID 106313552
2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106313518
(2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 106316043
3-(1-carboxyethyl)azetidine-1-carboxylic acid
CID 123935097
2-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]pentanoic acid
CID 106315791
4-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 106314057
2-[1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116683450
(2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
CID 106316101
4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]pentanoic acid
CID 106315845
4-methyl-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidine-2-carboxylic acid
CID 106315704
1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106316937
2-[1-[3-(diethylamino)pyrrolidine-1-carbonyl]azetidin-3-yl]propanoic acid
CID 116683311

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid (CID 114172600) is 2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid is CC1=CCCN(C(=O)N2CC(C(C)C(=O)O)C2)C1.
What is the InChIKey of 2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid?
The InChIKey is MCEFKCYXMQNQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-4-3-5-14(6-9)13(18)15-7-11(8-15)10(2)12(16)17/h4,10-11H,3,5-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid?
2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 114172600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).