3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid

C13H25N3O4 — CID 106109942

IUPAC3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N1CCC(CN(C)C)CC1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-15(2)9-10-4-6-16(7-5-10)13(19)14-8-11(20-3)12(17)18/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyQPTDLNXIYUVSNF-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.07
Rot. Bonds6

About 3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid

3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid (PubChem CID 106109942) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
PubChem CID106109942
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N1CCC(CN(C)C)CC1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-15(2)9-10-4-6-16(7-5-10)13(19)14-8-11(20-3)12(17)18/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyQPTDLNXIYUVSNF-UHFFFAOYSA-N
XLogP0.07
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-3-[(4-propylazepane-1-carbonyl)amino]propanoic acid
CID 106110228
3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 106110619
2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 106110229
2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 114144558
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110671
4-[(dimethylamino)methyl]-N-methylpiperidine-1-carboxamide
CID 115583877
2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 54986104
3-[(1-acetylpiperidine-4-carbonyl)amino]-2-methoxypropanoic acid
CID 114144299
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927826
3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 114144778
3-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110182
2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 114144666

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid (CID 106109942) is 3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)N1CCC(CN(C)C)CC1)C(=O)O.
What is the InChIKey of 3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid?
The InChIKey is QPTDLNXIYUVSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-15(2)9-10-4-6-16(7-5-10)13(19)14-8-11(20-3)12(17)18/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid?
3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106109942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).