methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride

C6H13ClN2O2 — CID 170558694

IUPACmethyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride
SMILESCl.[H]/N=C(\N)C(C)(C)C(=O)OC
InChIInChI=1S/C6H12N2O2.ClH/c1-6(2,4(7)8)5(9)10-3;/h1-3H3,(H3,7,8);1H
InChIKeyQBRRZCGDPCMWGA-UHFFFAOYSA-N
MW180.64 g/mol
LogP0.54
Rot. Bonds2

About methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride

methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride (PubChem CID 170558694) has the molecular formula C6H13ClN2O2 and a molecular weight of 180.64 g/mol. Its IUPAC name is methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride
PubChem CID170558694
Molecular FormulaC6H13ClN2O2
Molecular Weight180.64 g/mol
Exact Mass180.07
IUPAC Namemethyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride
SMILESCl.[H]/N=C(\N)C(C)(C)C(=O)OC
InChIInChI=1S/C6H12N2O2.ClH/c1-6(2,4(7)8)5(9)10-3;/h1-3H3,(H3,7,8);1H
InChIKeyQBRRZCGDPCMWGA-UHFFFAOYSA-N
XLogP0.54
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanediimidamide;dihydrochloride
CID 140977550
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587
2,2-dimethylpropanimidamide;hydrochloride
CID 2781880
3-amino-2,2-dimethylbut-3-enimidamide
CID 163752584
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate
CID 139054712
methyl (2R)-2,3-diamino-2-methyl-3-oxopropanoate;hydrochloride
CID 87710370
2,2-dibromopropanimidamide;dihydrochloride
CID 71777001
2,2-diaminopropanimidamide
CID 87520938
methyl (2R)-2,3-diamino-2-methyl-3-oxopropanoate
CID 87710360
dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
2-methyl-2-nitrosopropanimidamide
CID 55282032

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride (CID 170558694) is methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride is Cl.[H]/N=C(\N)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is QBRRZCGDPCMWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2.ClH/c1-6(2,4(7)8)5(9)10-3;/h1-3H3,(H3,7,8);1H.
What are the key properties of methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride?
methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 180.64 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 170558694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).