1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid

C10H16N2O3 — CID 135165509

IUPAC1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
SMILESC=CC(=O)NC1(C(=O)O)CN(C(C)C)C1
InChIInChI=1S/C10H16N2O3/c1-4-8(13)11-10(9(14)15)5-12(6-10)7(2)3/h4,7H,1,5-6H2,2-3H3,(H,11,13)(H,14,15)
InChIKeyFOFVJPROTCXBNZ-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.16
Rot. Bonds4

About 1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid

1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid (PubChem CID 135165509) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
PubChem CID135165509
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
SMILESC=CC(=O)NC1(C(=O)O)CN(C(C)C)C1
InChIInChI=1S/C10H16N2O3/c1-4-8(13)11-10(9(14)15)5-12(6-10)7(2)3/h4,7H,1,5-6H2,2-3H3,(H,11,13)(H,14,15)
InChIKeyFOFVJPROTCXBNZ-UHFFFAOYSA-N
XLogP-0.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dioxopyrrol-1-yl)azetidine-3-carboxylic acid
CID 134249524
3-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
CID 134329095
N-[3-(hydroxymethyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide
CID 135165407
N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide
CID 135165430
1-Methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
CID 135175940
1-Ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
CID 167076187
3-(Methylamino)-2-(prop-2-enoylamino)propanoic acid
CID 168110181
(2S)-3-(methylamino)-2-(prop-2-enoylamino)propanoic acid
CID 168110255
1-Methylpiperazine-2-carboxylic acid;prop-2-enamide
CID 175328032
(2R)-2-methyl-4-prop-2-enoylpiperazine-2-carboxylic acid
CID 175568118
3-[Tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
CID 60834297
2-[Ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid
CID 62820257

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
The IUPAC name of 1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid (CID 135165509) is 1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid is C=CC(=O)NC1(C(=O)O)CN(C(C)C)C1.
What is the InChIKey of 1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
The InChIKey is FOFVJPROTCXBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-8(13)11-10(9(14)15)5-12(6-10)7(2)3/h4,7H,1,5-6H2,2-3H3,(H,11,13)(H,14,15).
What are the key properties of 1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid is sourced from PubChem (CID 135165509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).