methyl 3,3-diaminopropanoate;hydrochloride

C4H11ClN2O2 — CID 140507920

IUPACmethyl 3,3-diaminopropanoate;hydrochloride
SMILESCOC(=O)CC(N)N.Cl
InChIInChI=1S/C4H10N2O2.ClH/c1-8-4(7)2-3(5)6;/h3H,2,5-6H2,1H3;1H
InChIKeyGISINSNQIHCKRN-UHFFFAOYSA-N
MW154.60 g/mol
LogP-0.79
Rot. Bonds2

About methyl 3,3-diaminopropanoate;hydrochloride

methyl 3,3-diaminopropanoate;hydrochloride (PubChem CID 140507920) has the molecular formula C4H11ClN2O2 and a molecular weight of 154.60 g/mol. Its IUPAC name is methyl 3,3-diaminopropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3,3-diaminopropanoate;hydrochloride
PubChem CID140507920
Molecular FormulaC4H11ClN2O2
Molecular Weight154.60 g/mol
Exact Mass154.05
IUPAC Namemethyl 3,3-diaminopropanoate;hydrochloride
SMILESCOC(=O)CC(N)N.Cl
InChIInChI=1S/C4H10N2O2.ClH/c1-8-4(7)2-3(5)6;/h3H,2,5-6H2,1H3;1H
InChIKeyGISINSNQIHCKRN-UHFFFAOYSA-N
XLogP-0.79
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 5-0.79
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

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dimethyl (2R)-2-aminobutanedioate
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(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
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dimethyl 3,7-diamino-5-oxononanedioate
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dimethyl 3,7-diamino-5-hydroxynonanedioate;dihydrochloride
CID 88760531
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methyl 3-amino-3-cyclopropylpropanoate;hydrochloride
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CID 53259996
CID 59945611
CID 59945611
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-diaminopropanoate;hydrochloride?
The IUPAC name of methyl 3,3-diaminopropanoate;hydrochloride (CID 140507920) is methyl 3,3-diaminopropanoate;hydrochloride.
What is the SMILES notation for methyl 3,3-diaminopropanoate;hydrochloride?
The canonical SMILES for methyl 3,3-diaminopropanoate;hydrochloride is COC(=O)CC(N)N.Cl.
What is the InChIKey of methyl 3,3-diaminopropanoate;hydrochloride?
The InChIKey is GISINSNQIHCKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2.ClH/c1-8-4(7)2-3(5)6;/h3H,2,5-6H2,1H3;1H.
What are the key properties of methyl 3,3-diaminopropanoate;hydrochloride?
methyl 3,3-diaminopropanoate;hydrochloride has a molecular weight of 154.60 g/mol, XLogP of -0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-diaminopropanoate;hydrochloride is sourced from PubChem (CID 140507920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).