ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate

C12H23NO4 — CID 114798276

IUPACethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CC(O)CN1CCC(CCO)C1
InChIInChI=1S/C12H23NO4/c1-2-17-12(16)7-11(15)9-13-5-3-10(8-13)4-6-14/h10-11,14-15H,2-9H2,1H3
InChIKeyRPUVCQUPNCWPPU-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.00
Rot. Bonds7

About ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate

ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate (PubChem CID 114798276) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate
PubChem CID114798276
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CC(O)CN1CCC(CCO)C1
InChIInChI=1S/C12H23NO4/c1-2-17-12(16)7-11(15)9-13-5-3-10(8-13)4-6-14/h10-11,14-15H,2-9H2,1H3
InChIKeyRPUVCQUPNCWPPU-UHFFFAOYSA-N
XLogP0.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate
CID 146036125
Ethyl 2-fluoro-2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetate
CID 79366387
tert-butyl (2S)-4-hydroxy-1,2-dimethylpyrrolidine-3-carboxylate
CID 58781973
4-Hydroxy-1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
CID 137458783
4-Hydroxy-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
CID 138616534
Ethyl 2-[2-(diethylamino)ethyl]-3-hydroxybutanoate
CID 154209131
3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162751135
Ethyl 2-[1-(2-hydroxyethyl)pyrrolidin-3-yl]acetate
CID 163276747
3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid
CID 170367841
Diethyl 2-(3-hydroxy-1-methylpyrrolidin-3-yl)propanedioate
CID 55141025
Ethyl 2-(3-hydroxy-1-propan-2-ylpyrrolidin-3-yl)acetate
CID 62393628
Ethyl 2-(3-hydroxy-1-methylpyrrolidin-3-yl)-3-methylbutanoate
CID 62975146

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate (CID 114798276) is ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate is CCOC(=O)CC(O)CN1CCC(CCO)C1.
What is the InChIKey of ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate?
The InChIKey is RPUVCQUPNCWPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-2-17-12(16)7-11(15)9-13-5-3-10(8-13)4-6-14/h10-11,14-15H,2-9H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate?
ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate has a molecular weight of 245.32 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 114798276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).