2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid

C13H22N2O3 — CID 116683533

IUPAC2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid
SMILESC=CCN(C(=O)N1CC(C(C)C(=O)O)C1)C(C)C
InChIInChI=1S/C13H22N2O3/c1-5-6-15(9(2)3)13(18)14-7-11(8-14)10(4)12(16)17/h5,9-11H,1,6-8H2,2-4H3,(H,16,17)
InChIKeyKHXPLSBLHXTZSL-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.66
Rot. Bonds5

About 2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid

2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid (PubChem CID 116683533) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid
PubChem CID116683533
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid
SMILESC=CCN(C(=O)N1CC(C(C)C(=O)O)C1)C(C)C
InChIInChI=1S/C13H22N2O3/c1-5-6-15(9(2)3)13(18)14-7-11(8-14)10(4)12(16)17/h5,9-11H,1,6-8H2,2-4H3,(H,16,17)
InChIKeyKHXPLSBLHXTZSL-UHFFFAOYSA-N
XLogP1.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.66
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

2-[1-(diethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116681625
2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid
CID 116682246
3-(1-carboxyethyl)azetidine-1-carboxylic acid
CID 123935097
2-[1-[2,2-difluoroethyl(methyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683653
2-[propan-2-yl(prop-2-enyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948460
2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 106430852
2-[1-[cyclopropyl(3-methylbutyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683147
2-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683567
2-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116684054
2-[propan-2-yl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978411
2-[1-[2-oxo-2-(prop-2-enylamino)ethyl]azetidin-3-yl]propanoic acid
CID 116683943
2-[1-[(3-methoxy-3-oxopropyl)-methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116683137

Frequently Asked Questions

What is the IUPAC name of 2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid (CID 116683533) is 2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid is C=CCN(C(=O)N1CC(C(C)C(=O)O)C1)C(C)C.
What is the InChIKey of 2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid?
The InChIKey is KHXPLSBLHXTZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-6-15(9(2)3)13(18)14-7-11(8-14)10(4)12(16)17/h5,9-11H,1,6-8H2,2-4H3,(H,16,17).
What are the key properties of 2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid?
2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).