2-(1-but-2-enoylazetidin-3-yl)acetic acid

C9H13NO3 — CID 77048671

IUPAC2-(1-but-2-enoylazetidin-3-yl)acetic acid
SMILESCC=CC(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C9H13NO3/c1-2-3-8(11)10-5-7(6-10)4-9(12)13/h2-3,7H,4-6H2,1H3,(H,12,13)
InChIKeyXGLHQTHQSSPHOA-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.50
Rot. Bonds3

About 2-(1-but-2-enoylazetidin-3-yl)acetic acid

2-(1-but-2-enoylazetidin-3-yl)acetic acid (PubChem CID 77048671) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(1-but-2-enoylazetidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-but-2-enoylazetidin-3-yl)acetic acid
PubChem CID77048671
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-(1-but-2-enoylazetidin-3-yl)acetic acid
SMILESCC=CC(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C9H13NO3/c1-2-3-8(11)10-5-7(6-10)4-9(12)13/h2-3,7H,4-6H2,1H3,(H,12,13)
InChIKeyXGLHQTHQSSPHOA-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one
CID 79036612
1-[3-(aminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 76933146
1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 76886188
2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid
CID 77048570
2-[1-(2-methylsulfanylacetyl)azetidin-3-yl]acetic acid
CID 64603746
2-[1-(3,4-dihydroxypyrrolidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 106670818
2-[1-(4-ethylpiperidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 64617041
2-[1-(3,5-dimethylpiperidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 64616809
2-[1-(2-ethylbutanoyl)azetidin-3-yl]acetic acid
CID 64604130
1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one
CID 77015507
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
2-[1-[2-(ethylamino)acetyl]azetidin-3-yl]acetic acid
CID 64605625

Frequently Asked Questions

What is the IUPAC name of 2-(1-but-2-enoylazetidin-3-yl)acetic acid?
The IUPAC name of 2-(1-but-2-enoylazetidin-3-yl)acetic acid (CID 77048671) is 2-(1-but-2-enoylazetidin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-but-2-enoylazetidin-3-yl)acetic acid?
The canonical SMILES for 2-(1-but-2-enoylazetidin-3-yl)acetic acid is CC=CC(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-(1-but-2-enoylazetidin-3-yl)acetic acid?
The InChIKey is XGLHQTHQSSPHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-3-8(11)10-5-7(6-10)4-9(12)13/h2-3,7H,4-6H2,1H3,(H,12,13).
What are the key properties of 2-(1-but-2-enoylazetidin-3-yl)acetic acid?
2-(1-but-2-enoylazetidin-3-yl)acetic acid has a molecular weight of 183.21 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-but-2-enoylazetidin-3-yl)acetic acid is sourced from PubChem (CID 77048671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).