3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid

C15H29N3O3 — CID 65266531

IUPAC3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCCN1CCC(CNC(=O)NC(C)(C)C(C)(C)C(=O)O)C1
InChIInChI=1S/C15H29N3O3/c1-6-18-8-7-11(10-18)9-16-13(21)17-15(4,5)14(2,3)12(19)20/h11H,6-10H2,1-5H3,(H,19,20)(H2,16,17,21)
InChIKeyGWJXRNHDUVKXRU-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.52
Rot. Bonds6

About 3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid

3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65266531) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65266531
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCCN1CCC(CNC(=O)NC(C)(C)C(C)(C)C(=O)O)C1
InChIInChI=1S/C15H29N3O3/c1-6-18-8-7-11(10-18)9-16-13(21)17-15(4,5)14(2,3)12(19)20/h11H,6-10H2,1-5H3,(H,19,20)(H2,16,17,21)
InChIKeyGWJXRNHDUVKXRU-UHFFFAOYSA-N
XLogP1.52
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 61205851
4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000815
bis(N-[(1-ethylpyrrolidin-3-yl)methyl]acetamide);methane
CID 162144356
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide
CID 63680576
2-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbutanamide
CID 79797123
3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428663
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]acetamide
CID 60856052
5-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62964488
3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65263860
2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid
CID 61205665
2-amino-2-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]butanamide
CID 79809539

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid (CID 65266531) is 3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid is CCN1CCC(CNC(=O)NC(C)(C)C(C)(C)C(=O)O)C1.
What is the InChIKey of 3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is GWJXRNHDUVKXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-6-18-8-7-11(10-18)9-16-13(21)17-15(4,5)14(2,3)12(19)20/h11H,6-10H2,1-5H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 299.42 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).