tert-butyl 3,3-diamino-2-methylpropanoate

C8H18N2O2 — CID 18761797

IUPACtert-butyl 3,3-diamino-2-methylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(N)N
InChIInChI=1S/C8H18N2O2/c1-5(6(9)10)7(11)12-8(2,3)4/h5-6H,9-10H2,1-4H3
InChIKeyWIRDCVBNPPLFNL-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.21
Rot. Bonds2

About tert-butyl 3,3-diamino-2-methylpropanoate

tert-butyl 3,3-diamino-2-methylpropanoate (PubChem CID 18761797) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is tert-butyl 3,3-diamino-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3,3-diamino-2-methylpropanoate
PubChem CID18761797
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Nametert-butyl 3,3-diamino-2-methylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(N)N
InChIInChI=1S/C8H18N2O2/c1-5(6(9)10)7(11)12-8(2,3)4/h5-6H,9-10H2,1-4H3
InChIKeyWIRDCVBNPPLFNL-UHFFFAOYSA-N
XLogP0.21
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.21
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 (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate
CID 174586326
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
acetic acid;(3R)-3-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88525633
tert-butyl (2S)-3-amino-2-methoxybutanoate
CID 141193665
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
tert-butyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 91539834
4-O-tert-butyl 1-O-methyl (3S)-2-hydroxy-3-methylbutanedioate;(3S)-2-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158944220
tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-diamino-2-methylpropanoate?
The IUPAC name of tert-butyl 3,3-diamino-2-methylpropanoate (CID 18761797) is tert-butyl 3,3-diamino-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3,3-diamino-2-methylpropanoate?
The canonical SMILES for tert-butyl 3,3-diamino-2-methylpropanoate is CC(C(=O)OC(C)(C)C)C(N)N.
What is the InChIKey of tert-butyl 3,3-diamino-2-methylpropanoate?
The InChIKey is WIRDCVBNPPLFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-5(6(9)10)7(11)12-8(2,3)4/h5-6H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3,3-diamino-2-methylpropanoate?
tert-butyl 3,3-diamino-2-methylpropanoate has a molecular weight of 174.24 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-diamino-2-methylpropanoate is sourced from PubChem (CID 18761797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).