3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate

C13H25NO4 — CID 141145438

IUPAC3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
SMILESCCCCC(N)(C(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-8-9-13(14,10(15)17-7-2)11(16)18-12(3,4)5/h6-9,14H2,1-5H3
InChIKeyVQFVAOADUHEJKV-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.78
Rot. Bonds6

About 3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate

3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate (PubChem CID 141145438) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
PubChem CID141145438
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
SMILESCCCCC(N)(C(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-8-9-13(14,10(15)17-7-2)11(16)18-12(3,4)5/h6-9,14H2,1-5H3
InChIKeyVQFVAOADUHEJKV-UHFFFAOYSA-N
XLogP1.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
tert-butyl 2,2-diaminoheptanoate;hydrochloride
CID 87385440
tert-butyl 2,2-diaminooctanoate
CID 88654355
3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 174602086
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid
CID 123622175
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
ethyl 2,2-dichlorohexanoate
CID 24975968

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate (CID 141145438) is 3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate is CCCCC(N)(C(=O)OCC)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate?
The InChIKey is VQFVAOADUHEJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-8-9-13(14,10(15)17-7-2)11(16)18-12(3,4)5/h6-9,14H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate?
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate has a molecular weight of 259.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate is sourced from PubChem (CID 141145438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).