ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate

C12H21NO4 — CID 103484577

IUPACethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CN1CCC(CO)C1
InChIInChI=1S/C12H21NO4/c1-2-17-12(16)4-3-11(15)8-13-6-5-10(7-13)9-14/h10,14H,2-9H2,1H3
InChIKeyICXUJPHMKXUNBK-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.21
Rot. Bonds7

About ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate

ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate (PubChem CID 103484577) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate
PubChem CID103484577
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CN1CCC(CO)C1
InChIInChI=1S/C12H21NO4/c1-2-17-12(16)4-3-11(15)8-13-6-5-10(7-13)9-14/h10,14H,2-9H2,1H3
InChIKeyICXUJPHMKXUNBK-UHFFFAOYSA-N
XLogP0.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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

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Related Compounds

ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate
CID 63898307
ethyl 5-[4-(methoxymethyl)piperidin-1-yl]-4-oxopentanoate
CID 103484490
ethyl 5-(3-aminopiperidin-1-yl)-4-oxopentanoate
CID 103484354
ethyl 5-(3-hydroxy-4-methylpiperidin-1-yl)-4-oxopentanoate
CID 103484627
ethyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 43365504
ethyl 2-(3-propylpyrrolidin-1-yl)acetate
CID 115667565
ethyl 2-(3-ethylpyrrolidin-1-yl)acetate
CID 115688617
ethyl 5-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxopentanoate
CID 103484634
ethyl 5-(4-cyclopropylpiperazin-1-yl)-4-oxopentanoate
CID 103484200
ethyl 3-(1-propylpiperidin-4-yl)propanoate
CID 125041797
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 43422393
3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propanoic acid
CID 15818985

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate?
The IUPAC name of ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate (CID 103484577) is ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate.
What is the SMILES notation for ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate?
The canonical SMILES for ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate is CCOC(=O)CCC(=O)CN1CCC(CO)C1.
What is the InChIKey of ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate?
The InChIKey is ICXUJPHMKXUNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-17-12(16)4-3-11(15)8-13-6-5-10(7-13)9-14/h10,14H,2-9H2,1H3.
What are the key properties of ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate?
ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate has a molecular weight of 243.30 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate is sourced from PubChem (CID 103484577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).