methyl 3-amino-3-chloropropanoate;hydrochloride

C4H9Cl2NO2 — CID 119095933

IUPACmethyl 3-amino-3-chloropropanoate;hydrochloride
SMILESCOC(=O)CC(N)Cl.Cl
InChIInChI=1S/C4H8ClNO2.ClH/c1-8-4(7)2-3(5)6;/h3H,2,6H2,1H3;1H
InChIKeyLHUKSLINWNETCB-UHFFFAOYSA-N
MW174.03 g/mol
LogP0.49
Rot. Bonds2

About methyl 3-amino-3-chloropropanoate;hydrochloride

methyl 3-amino-3-chloropropanoate;hydrochloride (PubChem CID 119095933) has the molecular formula C4H9Cl2NO2 and a molecular weight of 174.03 g/mol. Its IUPAC name is methyl 3-amino-3-chloropropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-chloropropanoate;hydrochloride
PubChem CID119095933
Molecular FormulaC4H9Cl2NO2
Molecular Weight174.03 g/mol
Exact Mass173.00
IUPAC Namemethyl 3-amino-3-chloropropanoate;hydrochloride
SMILESCOC(=O)CC(N)Cl.Cl
InChIInChI=1S/C4H8ClNO2.ClH/c1-8-4(7)2-3(5)6;/h3H,2,6H2,1H3;1H
InChIKeyLHUKSLINWNETCB-UHFFFAOYSA-N
XLogP0.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.03
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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
CID 138040133
dimethyl 3,7-diamino-5-oxononanedioate
CID 57305042
dimethyl 3,7-diamino-5-hydroxynonanedioate;dihydrochloride
CID 88760531
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3-amino-3-cyclopropylpropanoate;hydrochloride
CID 71755746
methyl (3S)-3-amino-4-methoxybutanoate
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CID 59945611
CID 59945611

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-chloropropanoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-chloropropanoate;hydrochloride (CID 119095933) is methyl 3-amino-3-chloropropanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-chloropropanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-chloropropanoate;hydrochloride is COC(=O)CC(N)Cl.Cl.
What is the InChIKey of methyl 3-amino-3-chloropropanoate;hydrochloride?
The InChIKey is LHUKSLINWNETCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO2.ClH/c1-8-4(7)2-3(5)6;/h3H,2,6H2,1H3;1H.
What are the key properties of methyl 3-amino-3-chloropropanoate;hydrochloride?
methyl 3-amino-3-chloropropanoate;hydrochloride has a molecular weight of 174.03 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-chloropropanoate;hydrochloride is sourced from PubChem (CID 119095933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).