4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid

C12H23N3O3 — CID 80541126

IUPAC4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)N1CCC(N(C)C)C1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-9(11(16)17)4-6-13-12(18)15-7-5-10(8-15)14(2)3/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyIRKPJKYCOYJMAI-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.44
Rot. Bonds5

About 4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid

4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 80541126) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid
PubChem CID80541126
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)N1CCC(N(C)C)C1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-9(11(16)17)4-6-13-12(18)15-7-5-10(8-15)14(2)3/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyIRKPJKYCOYJMAI-UHFFFAOYSA-N
XLogP0.44
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-hydroxypiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540824
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 114679498
(2S)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]-2-hydroxybutanoic acid
CID 107838542
4-[(4-carbamoylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540176
(2S)-2-amino-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]butanoic acid
CID 67154382
(2R)-2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxypropanoic acid
CID 80757373
2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid
CID 80541178
2-[[2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]acetyl]amino]acetic acid
CID 55220965
2-methyl-5-[(4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 113440701
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540967
5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
CID 104686906
5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
CID 104686905

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid (CID 80541126) is 4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid is CC(CCNC(=O)N1CCC(N(C)C)C1)C(=O)O.
What is the InChIKey of 4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is IRKPJKYCOYJMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-9(11(16)17)4-6-13-12(18)15-7-5-10(8-15)14(2)3/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid?
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80541126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).