1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C16H28N2O3 — CID 106984464

IUPAC1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESC=C(C)CN(CC)C(=O)CN1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C16H28N2O3/c1-6-18(9-12(2)3)14(19)10-17-8-7-16(11-17,13(4)5)15(20)21/h13H,2,6-11H2,1,3-5H3,(H,20,21)
InChIKeyFGNYPBZMJFRVLL-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.84
Rot. Bonds7

About 1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984464) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984464
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESC=C(C)CN(CC)C(=O)CN1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C16H28N2O3/c1-6-18(9-12(2)3)14(19)10-17-8-7-16(11-17,13(4)5)15(20)21/h13H,2,6-11H2,1,3-5H3,(H,20,21)
InChIKeyFGNYPBZMJFRVLL-UHFFFAOYSA-N
XLogP1.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984464) is 1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is C=C(C)CN(CC)C(=O)CN1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is FGNYPBZMJFRVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-6-18(9-12(2)3)14(19)10-17-8-7-16(11-17,13(4)5)15(20)21/h13H,2,6-11H2,1,3-5H3,(H,20,21).
What are the key properties of 1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).