ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate

C13H25NO4 — CID 82769393

IUPACethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CN(C)CCOCC1CC1
InChIInChI=1S/C13H25NO4/c1-3-18-13(16)8-12(15)9-14(2)6-7-17-10-11-4-5-11/h11-12,15H,3-10H2,1-2H3
InChIKeyOOHBFMCZWCTQKC-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.66
Rot. Bonds10

About ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate

ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate (PubChem CID 82769393) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate
PubChem CID82769393
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nameethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CN(C)CCOCC1CC1
InChIInChI=1S/C13H25NO4/c1-3-18-13(16)8-12(15)9-14(2)6-7-17-10-11-4-5-11/h11-12,15H,3-10H2,1-2H3
InChIKeyOOHBFMCZWCTQKC-UHFFFAOYSA-N
XLogP0.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-4-[2-hydroxyethyl(methyl)amino]butanoate
CID 82778622
methyl 2-[2-(cyclopropylmethoxy)ethyl-methylamino]acetate
CID 79006432
ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate
CID 82776528
(2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methylpentanamide
CID 107570144
N-[2-(cyclopropylmethoxy)ethyl]-2-hydroxy-N,2-dimethylpropanamide
CID 103430227
ethyl 3-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]butanoate
CID 114950146
2-[2-(cyclopropylmethoxy)ethyl-methylamino]-1-(oxolan-3-yl)ethanol
CID 104753034
N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-3-sulfanylpropanamide
CID 107032708
ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate
CID 82770373
N-[2-(cyclopropylmethoxy)ethyl]-2-(cyclopropylmethylamino)-N-methylacetamide;hydrochloride
CID 119813290
1-cyclopentyl-2-[2-(cyclopropylmethoxy)ethyl-methylamino]ethanone
CID 104750980
[4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate
CID 118296600

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate (CID 82769393) is ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate is CCOC(=O)CC(O)CN(C)CCOCC1CC1.
What is the InChIKey of ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate?
The InChIKey is OOHBFMCZWCTQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-3-18-13(16)8-12(15)9-14(2)6-7-17-10-11-4-5-11/h11-12,15H,3-10H2,1-2H3.
What are the key properties of ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate?
ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate has a molecular weight of 259.35 g/mol, XLogP of 0.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 82769393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).