tert-butyl 4,4-bis(methylamino)butanoate

C10H22N2O2 — CID 89422372

IUPACtert-butyl 4,4-bis(methylamino)butanoate
SMILESCNC(CCC(=O)OC(C)(C)C)NC
InChIInChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)7-6-8(11-4)12-5/h8,11-12H,6-7H2,1-5H3
InChIKeyXZTUVDZJWXBHMU-UHFFFAOYSA-N
MW202.30 g/mol
LogP0.87
Rot. Bonds5

About tert-butyl 4,4-bis(methylamino)butanoate

tert-butyl 4,4-bis(methylamino)butanoate (PubChem CID 89422372) has the molecular formula C10H22N2O2 and a molecular weight of 202.30 g/mol. Its IUPAC name is tert-butyl 4,4-bis(methylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4,4-bis(methylamino)butanoate
PubChem CID89422372
Molecular FormulaC10H22N2O2
Molecular Weight202.30 g/mol
Exact Mass202.17
IUPAC Nametert-butyl 4,4-bis(methylamino)butanoate
SMILESCNC(CCC(=O)OC(C)(C)C)NC
InChIInChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)7-6-8(11-4)12-5/h8,11-12H,6-7H2,1-5H3
InChIKeyXZTUVDZJWXBHMU-UHFFFAOYSA-N
XLogP0.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl 4-cyclopropyl-4-(methylamino)butanoate
CID 58488469
tert-butyl (4R)-4-aminopentanoate
CID 58781983
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4,5-diaminopentanoate
CID 54288904
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 87355325
tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11313733
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-bis(methylamino)butanoate?
The IUPAC name of tert-butyl 4,4-bis(methylamino)butanoate (CID 89422372) is tert-butyl 4,4-bis(methylamino)butanoate.
What is the SMILES notation for tert-butyl 4,4-bis(methylamino)butanoate?
The canonical SMILES for tert-butyl 4,4-bis(methylamino)butanoate is CNC(CCC(=O)OC(C)(C)C)NC.
What is the InChIKey of tert-butyl 4,4-bis(methylamino)butanoate?
The InChIKey is XZTUVDZJWXBHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)7-6-8(11-4)12-5/h8,11-12H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4,4-bis(methylamino)butanoate?
tert-butyl 4,4-bis(methylamino)butanoate has a molecular weight of 202.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-bis(methylamino)butanoate is sourced from PubChem (CID 89422372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).