2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid

C14H26N4O3 — CID 116682977

IUPAC2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)NCCCN2CCNCC2)C1
InChIInChI=1S/C14H26N4O3/c1-11(13(19)20)12-9-18(10-12)14(21)16-3-2-6-17-7-4-15-5-8-17/h11-12,15H,2-10H2,1H3,(H,16,21)(H,19,20)
InChIKeyYGBBJXAAFPLFPL-UHFFFAOYSA-N
MW298.39 g/mol
LogP-0.36
Rot. Bonds6

About 2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid

2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid (PubChem CID 116682977) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid
PubChem CID116682977
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Name2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)NCCCN2CCNCC2)C1
InChIInChI=1S/C14H26N4O3/c1-11(13(19)20)12-9-18(10-12)14(21)16-3-2-6-17-7-4-15-5-8-17/h11-12,15H,2-10H2,1H3,(H,16,21)(H,19,20)
InChIKeyYGBBJXAAFPLFPL-UHFFFAOYSA-N
XLogP-0.36
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-morpholin-4-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682866
2-[1-(propylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116681621
2-[1-(2-aminoethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682968
2-[1-(4-propan-2-yloxybutylcarbamoyl)azetidin-3-yl]propanoic acid
CID 106004575
3-methyl-N-(2-piperazin-1-ylethyl)pyrrolidine-1-carboxamide
CID 82511399
2-[1-(2-carbamoyloxyethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116683564
2-[1-[2-(diethylamino)ethylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116682803
2-[1-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]azetidin-3-yl]propanoic acid
CID 116683202
3,5-dimethyl-N-(3-piperazin-1-ylpropyl)hexanamide;hydrochloride
CID 119393526
2-ethyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119393199
5-piperazin-1-ylpentylcarbamic acid
CID 166666960
2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119393490

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid (CID 116682977) is 2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)NCCCN2CCNCC2)C1.
What is the InChIKey of 2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid?
The InChIKey is YGBBJXAAFPLFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-11(13(19)20)12-9-18(10-12)14(21)16-3-2-6-17-7-4-15-5-8-17/h11-12,15H,2-10H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid?
2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid has a molecular weight of 298.39 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-piperazin-1-ylpropylcarbamoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116682977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).