2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid

C12H21N3O4 — CID 83080884

IUPAC2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(C)C(=O)NC(=O)NC
InChIInChI=1S/C12H21N3O4/c1-4-12(10(17)18)6-5-7-15(12)8(2)9(16)14-11(19)13-3/h8H,4-7H2,1-3H3,(H,17,18)(H2,13,14,16,19)
InChIKeyNKMJFXQJRSAVLL-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.16
Rot. Bonds4

About 2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 83080884) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID83080884
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(C)C(=O)NC(=O)NC
InChIInChI=1S/C12H21N3O4/c1-4-12(10(17)18)6-5-7-15(12)8(2)9(16)14-11(19)13-3/h8H,4-7H2,1-3H3,(H,17,18)(H2,13,14,16,19)
InChIKeyNKMJFXQJRSAVLL-UHFFFAOYSA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (CID 83080884) is 2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(C)C(=O)NC(=O)NC.
What is the InChIKey of 2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is NKMJFXQJRSAVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-4-12(10(17)18)6-5-7-15(12)8(2)9(16)14-11(19)13-3/h8H,4-7H2,1-3H3,(H,17,18)(H2,13,14,16,19).
What are the key properties of 2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83080884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).