tert-butyl 2,3-bis(methylamino)propanoate

C9H20N2O2 — CID 87548919

IUPACtert-butyl 2,3-bis(methylamino)propanoate
SMILESCNCC(NC)C(=O)OC(C)(C)C
InChIInChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)7(11-5)6-10-4/h7,10-11H,6H2,1-5H3
InChIKeyCQBMDSGTMXKKPQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.14
Rot. Bonds4

About tert-butyl 2,3-bis(methylamino)propanoate

tert-butyl 2,3-bis(methylamino)propanoate (PubChem CID 87548919) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is tert-butyl 2,3-bis(methylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2,3-bis(methylamino)propanoate
PubChem CID87548919
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Nametert-butyl 2,3-bis(methylamino)propanoate
SMILESCNCC(NC)C(=O)OC(C)(C)C
InChIInChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)7(11-5)6-10-4/h7,10-11H,6H2,1-5H3
InChIKeyCQBMDSGTMXKKPQ-UHFFFAOYSA-N
XLogP0.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609
tert-butyl (2S)-2-(methylamino)pentanoate
CID 143115703
tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane
CID 142026196
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate
CID 147993070
tert-butyl (2R)-2-hydrazinylbutanoate
CID 140972061
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
tert-butyl N-[1-(dimethylamino)-3-(methylamino)-1-oxopropan-2-yl]carbamate
CID 87125447
tert-butyl 2-methyl-5-(methylamino)pentanoate
CID 174255913
tert-butyl 3-(tert-butylamino)-2-methylpropanoate
CID 46318602
tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate
CID 170555643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-bis(methylamino)propanoate?
The IUPAC name of tert-butyl 2,3-bis(methylamino)propanoate (CID 87548919) is tert-butyl 2,3-bis(methylamino)propanoate.
What is the SMILES notation for tert-butyl 2,3-bis(methylamino)propanoate?
The canonical SMILES for tert-butyl 2,3-bis(methylamino)propanoate is CNCC(NC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,3-bis(methylamino)propanoate?
The InChIKey is CQBMDSGTMXKKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)7(11-5)6-10-4/h7,10-11H,6H2,1-5H3.
What are the key properties of tert-butyl 2,3-bis(methylamino)propanoate?
tert-butyl 2,3-bis(methylamino)propanoate has a molecular weight of 188.27 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-bis(methylamino)propanoate is sourced from PubChem (CID 87548919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).