ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate

C13H24N2O4 — CID 106318945

IUPACethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CC(O)CN1CCC(C)(C(=O)NC)C1
InChIInChI=1S/C13H24N2O4/c1-4-19-11(17)7-10(16)8-15-6-5-13(2,9-15)12(18)14-3/h10,16H,4-9H2,1-3H3,(H,14,18)
InChIKeyYQBOXXNMNITKDV-UHFFFAOYSA-N
MW272.34 g/mol
LogP-0.24
Rot. Bonds6

About ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate

ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate (PubChem CID 106318945) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate
PubChem CID106318945
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nameethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CC(O)CN1CCC(C)(C(=O)NC)C1
InChIInChI=1S/C13H24N2O4/c1-4-19-11(17)7-10(16)8-15-6-5-13(2,9-15)12(18)14-3/h10,16H,4-9H2,1-3H3,(H,14,18)
InChIKeyYQBOXXNMNITKDV-UHFFFAOYSA-N
XLogP-0.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate
CID 114172924
methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate
CID 106318980
2-amino-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoic acid
CID 106318954
2-methyl-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoic acid
CID 106318937
1-[2-(ethylamino)ethyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318064
ethyl 4-(azocan-1-yl)-3-hydroxybutanoate
CID 82777815
N,3-dimethyl-1-[2-(methylamino)ethyl]pyrrolidine-3-carboxamide
CID 106318104
ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 82768968
1-(3-hydrazinyl-3-oxopropyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106322049
1-(2-aminoacetyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318155
ethyl 4-(4-carbamoylpiperidin-1-yl)-3-hydroxybutanoate
CID 82775103
1-(4-hydrazinyl-4-oxobutyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 114173352

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate (CID 106318945) is ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate is CCOC(=O)CC(O)CN1CCC(C)(C(=O)NC)C1.
What is the InChIKey of ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate?
The InChIKey is YQBOXXNMNITKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-4-19-11(17)7-10(16)8-15-6-5-13(2,9-15)12(18)14-3/h10,16H,4-9H2,1-3H3,(H,14,18).
What are the key properties of ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate?
ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate has a molecular weight of 272.34 g/mol, XLogP of -0.24, 6 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-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 106318945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).