1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C9H12F3N3O4 — CID 63709466

IUPAC1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H12F3N3O4/c10-9(11,12)8(6(17)18)1-2-15(4-8)3-5(16)14-7(13)19/h1-4H2,(H,17,18)(H3,13,14,16,19)
InChIKeyMIGWJNKVLVPKOV-UHFFFAOYSA-N
MW283.21 g/mol
LogP-0.48
Rot. Bonds3

About 1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709466) has the molecular formula C9H12F3N3O4 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709466
Molecular FormulaC9H12F3N3O4
Molecular Weight283.21 g/mol
Exact Mass283.08
IUPAC Name1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H12F3N3O4/c10-9(11,12)8(6(17)18)1-2-15(4-8)3-5(16)14-7(13)19/h1-4H2,(H,17,18)(H3,13,14,16,19)
InChIKeyMIGWJNKVLVPKOV-UHFFFAOYSA-N
XLogP-0.48
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709466) is 1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is NC(=O)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MIGWJNKVLVPKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4/c10-9(11,12)8(6(17)18)1-2-15(4-8)3-5(16)14-7(13)19/h1-4H2,(H,17,18)(H3,13,14,16,19).
What are the key properties of 1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 283.21 g/mol, XLogP of -0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).