ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate

C12H21NO4 — CID 63898307

IUPACethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCCC(CO)C1
InChIInChI=1S/C12H21NO4/c1-2-17-12(16)6-11(15)8-13-5-3-4-10(7-13)9-14/h10,14H,2-9H2,1H3
InChIKeyMBBBHBYYSMHUHN-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.21
Rot. Bonds6

About ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate

ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate (PubChem CID 63898307) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate
PubChem CID63898307
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCCC(CO)C1
InChIInChI=1S/C12H21NO4/c1-2-17-12(16)6-11(15)8-13-5-3-4-10(7-13)9-14/h10,14H,2-9H2,1H3
InChIKeyMBBBHBYYSMHUHN-UHFFFAOYSA-N
XLogP0.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(2-hydroxyethyl)piperidin-1-yl]acetate
CID 62356988
ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate
CID 103484577
N-ethyl-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60645129
ethyl 5-(3-aminopiperidin-1-yl)-4-oxopentanoate
CID 103484354
N-(2-ethoxyethyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 111974917
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 43422393
ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
CID 60723053
N-cyclopropyl-2-[3-(hydroxymethyl)piperidin-1-yl]-N-methylacetamide
CID 62022148
CID 59303854
CID 59303854
[(3S)-1-ethylpiperidin-3-yl]methanol
CID 26722496
ethyl 2-(3-propylpyrrolidin-1-yl)acetate
CID 115667565
ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate
CID 102736665

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate (CID 63898307) is ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCCC(CO)C1.
What is the InChIKey of ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate?
The InChIKey is MBBBHBYYSMHUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-17-12(16)6-11(15)8-13-5-3-4-10(7-13)9-14/h10,14H,2-9H2,1H3.
What are the key properties of ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate?
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate has a molecular weight of 243.30 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate is sourced from PubChem (CID 63898307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).