ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate

C12H25NO3 — CID 62517964

IUPACethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNC(CC)(CC)CO
InChIInChI=1S/C12H25NO3/c1-5-12(6-2,9-14)13-8-10(4)11(15)16-7-3/h10,13-14H,5-9H2,1-4H3
InChIKeyFHGJZUWKUDSVQR-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.33
Rot. Bonds8

About ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate

ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate (PubChem CID 62517964) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate
PubChem CID62517964
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nameethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNC(CC)(CC)CO
InChIInChI=1S/C12H25NO3/c1-5-12(6-2,9-14)13-8-10(4)11(15)16-7-3/h10,13-14H,5-9H2,1-4H3
InChIKeyFHGJZUWKUDSVQR-UHFFFAOYSA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(ethoxyamino)-2-methylpropanoate
CID 64974924
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate
CID 107852404
2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid
CID 107866370
methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate
CID 107866398
ethyl (2S)-3-acetamido-2-methylpropanoate
CID 15606037
2-ethyl-2-(2-ethylbutylamino)butan-1-ol
CID 62517481
2-(2,2-difluoroethylamino)-2-ethylbutan-1-ol
CID 62518519
ethyl 3-(2-aminoethylamino)-2-methylpropanoate
CID 20551192
2-ethyl-2-(2-methylbutylamino)propane-1,3-diol
CID 103897103
ethyl 3-[(1-aminocyclopropanecarbonyl)amino]-2-methylpropanoate
CID 119789223
ethyl 3-(cyclobutylamino)-2-methylpropanoate
CID 62415345
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetate
CID 18320032

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate (CID 62517964) is ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate is CCOC(=O)C(C)CNC(CC)(CC)CO.
What is the InChIKey of ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate?
The InChIKey is FHGJZUWKUDSVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-5-12(6-2,9-14)13-8-10(4)11(15)16-7-3/h10,13-14H,5-9H2,1-4H3.
What are the key properties of ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate?
ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate has a molecular weight of 231.34 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate is sourced from PubChem (CID 62517964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).