3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H26N2O4 — CID 20596418

IUPAC3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCNC(=O)C(NC(=O)C1C2C=CC(C2)C1C(=O)O)C(C)C
InChIInChI=1S/C17H26N2O4/c1-4-7-18-16(21)14(9(2)3)19-15(20)12-10-5-6-11(8-10)13(12)17(22)23/h5-6,9-14H,4,7-8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyLKTKGMIQIWFYQH-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.18
Rot. Bonds7

About 3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 20596418) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID20596418
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCNC(=O)C(NC(=O)C1C2C=CC(C2)C1C(=O)O)C(C)C
InChIInChI=1S/C17H26N2O4/c1-4-7-18-16(21)14(9(2)3)19-15(20)12-10-5-6-11(8-10)13(12)17(22)23/h5-6,9-14H,4,7-8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyLKTKGMIQIWFYQH-UHFFFAOYSA-N
XLogP1.18
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 20596418) is 3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCNC(=O)C(NC(=O)C1C2C=CC(C2)C1C(=O)O)C(C)C.
What is the InChIKey of 3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LKTKGMIQIWFYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-4-7-18-16(21)14(9(2)3)19-15(20)12-10-5-6-11(8-10)13(12)17(22)23/h5-6,9-14H,4,7-8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 20596418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).