3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid

C13H24N2O3 — CID 62229912

IUPAC3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)N(C)CC1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-10(2)14(3)9-11-4-6-15(7-5-11)12(16)8-13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)
InChIKeyDBQPXDNSFUVQSW-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.04
Rot. Bonds5

About 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid

3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid (PubChem CID 62229912) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid
PubChem CID62229912
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)N(C)CC1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-10(2)14(3)9-11-4-6-15(7-5-11)12(16)8-13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)
InChIKeyDBQPXDNSFUVQSW-UHFFFAOYSA-N
XLogP1.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-5-oxopentanoic acid
CID 60950485
2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid
CID 65302720
1-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 78958133
4-amino-3-methyl-1-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one
CID 81087005
2-ethoxy-1-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone
CID 61242500
1-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-2-piperazin-1-ylethanone
CID 60953267
2-[(3R)-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554917
(3-aminooxolan-3-yl)-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 64891765
5-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]piperidin-2-one
CID 78968223
3-amino-2-methoxy-1-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]propan-1-one
CID 106112209
3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid
CID 102736982
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(methylamino)ethanone;dihydrochloride
CID 119852035

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid (CID 62229912) is 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid is CC(C)N(C)CC1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid?
The InChIKey is DBQPXDNSFUVQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(2)14(3)9-11-4-6-15(7-5-11)12(16)8-13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid?
3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 62229912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).