3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid

C11H18N2O4 — CID 102736982

IUPAC3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid
SMILESCC(=O)NCC1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C11H18N2O4/c1-8(14)12-7-9-2-4-13(5-3-9)10(15)6-11(16)17/h9H,2-7H2,1H3,(H,12,14)(H,16,17)
InChIKeyLNRHDTRFALCHHJ-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.16
Rot. Bonds4

About 3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid

3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid (PubChem CID 102736982) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid
PubChem CID102736982
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid
SMILESCC(=O)NCC1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C11H18N2O4/c1-8(14)12-7-9-2-4-13(5-3-9)10(15)6-11(16)17/h9H,2-7H2,1H3,(H,12,14)(H,16,17)
InChIKeyLNRHDTRFALCHHJ-UHFFFAOYSA-N
XLogP-0.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(5-hydroxypentanoyl)piperidin-4-yl]methyl]acetamide
CID 102737035
N-[[1-(4-methylpiperidine-1-carbonyl)piperidin-4-yl]methyl]acetamide
CID 102736162
cis-(1S,2R)-2-[4-(acetamidomethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 114093135
1-[4-(acetamidomethyl)piperidine-1-carbonyl]azetidine-3-carboxylic acid
CID 102736737
N-[[1-(N'-methylcarbamimidoyl)piperidin-4-yl]methyl]acetamide
CID 102736501
N-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]acetamide
CID 66567593
1-[4-(acetamidomethyl)piperidine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 102736752
N-[(1-ethylpiperidin-4-yl)methyl]acetamide
CID 60968762
N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide
CID 102736188
N-[[1-(3-oxo-3-piperazin-1-ylpropyl)piperidin-4-yl]methyl]acetamide
CID 102736385
2-[[4-(acetamidomethyl)piperidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 102736756
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]acetamide
CID 66567390

Frequently Asked Questions

What is the IUPAC name of 3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid (CID 102736982) is 3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid is CC(=O)NCC1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid?
The InChIKey is LNRHDTRFALCHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-8(14)12-7-9-2-4-13(5-3-9)10(15)6-11(16)17/h9H,2-7H2,1H3,(H,12,14)(H,16,17).
What are the key properties of 3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid?
3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 102736982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).