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

C12H21NO4 — CID 43422393

IUPACethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCCC(CO)C1
InChIInChI=1S/C12H21NO4/c1-2-17-12(16)6-5-11(15)13-7-3-4-10(8-13)9-14/h10,14H,2-9H2,1H3
InChIKeyFHVHVDQHHXWWPJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.56
Rot. Bonds5

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

ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 43422393) 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]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
PubChem CID43422393
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCCC(CO)C1
InChIInChI=1S/C12H21NO4/c1-2-17-12(16)6-5-11(15)13-7-3-4-10(8-13)9-14/h10,14H,2-9H2,1H3
InChIKeyFHVHVDQHHXWWPJ-UHFFFAOYSA-N
XLogP0.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(3S)-3-hydroxypiperidin-1-yl]-4-oxobutanoate
CID 107214957
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 93204224
1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid
CID 43355863
benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 142526870
6-amino-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43590415
5-[3-(hydroxymethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 43590262
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]acetamide
CID 43422465
2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 71915017
3-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 64683995
ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate
CID 103484577
ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate
CID 165476773
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate
CID 63898307

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate (CID 43422393) is ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCCC(CO)C1.
What is the InChIKey of ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is FHVHVDQHHXWWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-17-12(16)6-5-11(15)13-7-3-4-10(8-13)9-14/h10,14H,2-9H2,1H3.
What are the key properties of ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 243.30 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 43422393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).