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

C11H19N3O4 — CID 55151360

IUPAC1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(N)=O)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C11H19N3O4/c1-6(2)8(13-11(12)18)9(15)14-4-3-7(5-14)10(16)17/h6-8H,3-5H2,1-2H3,(H,16,17)(H3,12,13,18)
InChIKeyZHOBQAYTHPLCGH-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.39
Rot. Bonds4

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

1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 55151360) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
PubChem CID55151360
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(N)=O)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C11H19N3O4/c1-6(2)8(13-11(12)18)9(15)14-4-3-7(5-14)10(16)17/h6-8H,3-5H2,1-2H3,(H,16,17)(H3,12,13,18)
InChIKeyZHOBQAYTHPLCGH-UHFFFAOYSA-N
XLogP-0.39
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 81118766
[(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9225449
[(2S)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9225446
(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174275
(3R)-1-[2-(carbamoylamino)propanoyl]piperidine-3-carboxylic acid
CID 81118974
ethyl (3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylate
CID 81426190
1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]piperidine-4-carboxamide
CID 29439895
(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
CID 66263553
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-3-carboxylic acid
CID 119167769
(3R)-1-[2-(carbamoylamino)-4-methylpentanoyl]piperidine-3-carboxylic acid
CID 81119735
1-[2-(cyclopentanecarbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355100
methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90136532

Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid (CID 55151360) is 1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid is CC(C)C(NC(N)=O)C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZHOBQAYTHPLCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-6(2)8(13-11(12)18)9(15)14-4-3-7(5-14)10(16)17/h6-8H,3-5H2,1-2H3,(H,16,17)(H3,12,13,18).
What are the key properties of 1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid?
1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of -0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55151360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).