tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate

C14H29NO3 — CID 110012218

IUPACtert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NCC(O)C(C)(C)C
InChIInChI=1S/C14H29NO3/c1-10(8-12(17)18-14(5,6)7)15-9-11(16)13(2,3)4/h10-11,15-16H,8-9H2,1-7H3
InChIKeyGUPBMNQMWUBFAQ-UHFFFAOYSA-N
MW259.39 g/mol
LogP2.10
Rot. Bonds5

About tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate

tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate (PubChem CID 110012218) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate
PubChem CID110012218
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Nametert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NCC(O)C(C)(C)C
InChIInChI=1S/C14H29NO3/c1-10(8-12(17)18-14(5,6)7)15-9-11(16)13(2,3)4/h10-11,15-16H,8-9H2,1-7H3
InChIKeyGUPBMNQMWUBFAQ-UHFFFAOYSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]acetic acid
CID 87341796
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912
tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate
CID 110013396
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 3-(1-hydroxypropan-2-ylamino)butanoate
CID 110012338
tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate
CID 110013393
tert-butyl (3R)-3-(butanoylamino)butanoate
CID 149206745
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
tert-butyl 3-(4-cyclohexylbutylamino)butanoate
CID 159078132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate?
The IUPAC name of tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate (CID 110012218) is tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate.
What is the SMILES notation for tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate?
The canonical SMILES for tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate is CC(CC(=O)OC(C)(C)C)NCC(O)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate?
The InChIKey is GUPBMNQMWUBFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-10(8-12(17)18-14(5,6)7)15-9-11(16)13(2,3)4/h10-11,15-16H,8-9H2,1-7H3.
What are the key properties of tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate?
tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate has a molecular weight of 259.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate is sourced from PubChem (CID 110012218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).