tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate

C12H25NO4 — CID 107865292

IUPACtert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate
SMILESCCC(CO)(CO)NC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-6-12(7-14,8-15)13-9(2)10(16)17-11(3,4)5/h9,13-15H,6-8H2,1-5H3
InChIKeyFDRJNDRQXJJPRF-UHFFFAOYSA-N
MW247.33 g/mol
LogP0.44
Rot. Bonds6

About tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate

tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate (PubChem CID 107865292) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate
PubChem CID107865292
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Nametert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate
SMILESCCC(CO)(CO)NC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-6-12(7-14,8-15)13-9(2)10(16)17-11(3,4)5/h9,13-15H,6-8H2,1-5H3
InChIKeyFDRJNDRQXJJPRF-UHFFFAOYSA-N
XLogP0.44
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanamide
CID 114010536
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
tert-butyl 2-[(1-methoxy-2-methylpropan-2-yl)amino]propanoate
CID 115642073
tert-butyl 2-(2-methylpropylamino)propanoate
CID 64688335
methyl 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]butanoate
CID 103952300
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamic acid
CID 140986118
tert-butyl 2-(methoxyamino)propanoate
CID 64688772
tert-butyl 2-methyl-3-oxopentanoate
CID 11412794
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N-prop-2-enylpropanamide
CID 107865308
tert-butyl 2-(2-aminoethylamino)propanoate
CID 66338502
tert-butyl 2-(2,2,3-trimethylbutylamino)propanoate
CID 102670947
tert-butyl 2-[(2-hydroxy-2-methylpropyl)amino]propanoate
CID 66337597

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate (CID 107865292) is tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate is CCC(CO)(CO)NC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate?
The InChIKey is FDRJNDRQXJJPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-6-12(7-14,8-15)13-9(2)10(16)17-11(3,4)5/h9,13-15H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate?
tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate has a molecular weight of 247.33 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate is sourced from PubChem (CID 107865292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).