ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate

C14H28N2O3 — CID 82770373

IUPACethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CN(C)CC1CCCN1CC
InChIInChI=1S/C14H28N2O3/c1-4-16-8-6-7-12(16)10-15(3)11-13(17)9-14(18)19-5-2/h12-13,17H,4-11H2,1-3H3
InChIKeyIWCPIHYUGBNHLZ-UHFFFAOYSA-N
MW272.39 g/mol
LogP0.72
Rot. Bonds8

About ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate

ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate (PubChem CID 82770373) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate
PubChem CID82770373
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nameethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CN(C)CC1CCCN1CC
InChIInChI=1S/C14H28N2O3/c1-4-16-8-6-7-12(16)10-15(3)11-13(17)9-14(18)19-5-2/h12-13,17H,4-11H2,1-3H3
InChIKeyIWCPIHYUGBNHLZ-UHFFFAOYSA-N
XLogP0.72
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2-(propylamino)propanoate
CID 79309297
1-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-(2-methoxyethoxy)propan-2-ol
CID 106992140
2-amino-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propanoic acid
CID 79319869
methyl 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2-(methylamino)propanoate
CID 79315799
3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2-(methylamino)propan-1-ol
CID 79317833
4-amino-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N,N-dimethylbutanamide
CID 79314706
ethyl 2-amino-2-cyclopropyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propanoate
CID 79309509
ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate
CID 82776528
2-(cyclopropylamino)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propanoic acid
CID 79315091
ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate
CID 55128089
1-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylcyclobutane-1-carboxamide
CID 81169352
2-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpropanamide
CID 107905439

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate (CID 82770373) is ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate is CCOC(=O)CC(O)CN(C)CC1CCCN1CC.
What is the InChIKey of ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate?
The InChIKey is IWCPIHYUGBNHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-16-8-6-7-12(16)10-15(3)11-13(17)9-14(18)19-5-2/h12-13,17H,4-11H2,1-3H3.
What are the key properties of ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate?
ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate has a molecular weight of 272.39 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 82770373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).