2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid

C13H25N3O3 — CID 54986104

IUPAC2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)N1CCC(CN(C)C)CC1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-11(12(17)18)14-13(19)16-7-5-10(6-8-16)9-15(2)3/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyZRUPUEVHIMCWBG-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds5

About 2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid

2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 54986104) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid
PubChem CID54986104
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)N1CCC(CN(C)C)CC1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-11(12(17)18)14-13(19)16-7-5-10(6-8-16)9-15(2)3/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyZRUPUEVHIMCWBG-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910106
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927826
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566112
4-[(dimethylamino)methyl]-N-methylpiperidine-1-carboxamide
CID 115583877
(2R)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 103942895
2-(morpholine-4-carbonylamino)butanoic acid
CID 61187325
(2S)-2-[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]butanoic acid
CID 82691121
2-[(3-methoxypyrrolidine-1-carbonyl)amino]butanoic acid
CID 103536055
(2S)-4-hydroxy-2-[(4-propylpiperidine-1-carbonyl)amino]butanoic acid
CID 107827463
(2R)-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 81115379
(2R)-2-[(3-propylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567557
(2R)-2-[(3-aminopyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107566773

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid (CID 54986104) is 2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid is CCC(NC(=O)N1CCC(CN(C)C)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is ZRUPUEVHIMCWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-4-11(12(17)18)14-13(19)16-7-5-10(6-8-16)9-15(2)3/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid?
2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 54986104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).