methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride

C11H14ClNO2 — CID 171212672

IUPACmethyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
SMILESC=C[C@@H](N)c1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2;/h3-7,10H,1,12H2,2H3;1H/t10-;/m1./s1
InChIKeyVCSIVPMAESSQFN-HNCPQSOCSA-N
MW227.69 g/mol
LogP2.08
Rot. Bonds3

About methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride

methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride (PubChem CID 171212672) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
PubChem CID171212672
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Namemethyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
SMILESC=C[C@@H](N)c1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2;/h3-7,10H,1,12H2,2H3;1H/t10-;/m1./s1
InChIKeyVCSIVPMAESSQFN-HNCPQSOCSA-N
XLogP2.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1R)-1-aminoprop-2-enyl]benzoate
CID 55278477
methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate
CID 171233362
4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride
CID 171198125
methyl 4-[(3S)-pent-1-en-3-yl]benzoate
CID 11344737
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
CID 129383428
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate
CID 101471221

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride (CID 171212672) is methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride is C=C[C@@H](N)c1ccc(C(=O)OC)cc1.Cl.
What is the InChIKey of methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride?
The InChIKey is VCSIVPMAESSQFN-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H13NO2.ClH/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2;/h3-7,10H,1,12H2,2H3;1H/t10-;/m1./s1.
What are the key properties of methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride?
methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride is sourced from PubChem (CID 171212672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).