3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C13H18N2O7 — CID 138674233

IUPAC3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)C=CC(=O)O)(C(=O)O)C1
InChIInChI=1S/C13H18N2O7/c1-12(2,3)22-11(21)15-6-13(7-15,10(19)20)14-8(16)4-5-9(17)18/h4-5H,6-7H2,1-3H3,(H,14,16)(H,17,18)(H,19,20)
InChIKeyRRDMNHRBBQLWRF-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.18
Rot. Bonds4

About 3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 138674233) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID138674233
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)C=CC(=O)O)(C(=O)O)C1
InChIInChI=1S/C13H18N2O7/c1-12(2,3)22-11(21)15-6-13(7-15,10(19)20)14-8(16)4-5-9(17)18/h4-5H,6-7H2,1-3H3,(H,14,16)(H,17,18)(H,19,20)
InChIKeyRRDMNHRBBQLWRF-UHFFFAOYSA-N
XLogP-0.18
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 138674233) is 3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(NC(=O)C=CC(=O)O)(C(=O)O)C1.
What is the InChIKey of 3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is RRDMNHRBBQLWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-12(2,3)22-11(21)15-6-13(7-15,10(19)20)14-8(16)4-5-9(17)18/h4-5H,6-7H2,1-3H3,(H,14,16)(H,17,18)(H,19,20).
What are the key properties of 3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 138674233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).