1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid

C12H22N2O4 — CID 79383765

IUPAC1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCCOCC(C)NC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C12H22N2O4/c1-4-18-7-8(2)13-12(17)14-6-5-10(9(14)3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyDJPCNAQRPSCQPK-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.92
Rot. Bonds5

About 1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid

1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79383765) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79383765
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCCOCC(C)NC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C12H22N2O4/c1-4-18-7-8(2)13-12(17)14-6-5-10(9(14)3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyDJPCNAQRPSCQPK-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79383765) is 1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid is CCOCC(C)NC(=O)N1CCC(C(=O)O)C1C.
What is the InChIKey of 1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DJPCNAQRPSCQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-4-18-7-8(2)13-12(17)14-6-5-10(9(14)3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79383765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).