methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate

C11H13NO2 — CID 171233362

IUPACmethyl 3-[(1S)-1-aminoprop-2-enyl]benzoate
SMILESC=C[C@H](N)c1cccc(C(=O)OC)c1
InChIInChI=1S/C11H13NO2/c1-3-10(12)8-5-4-6-9(7-8)11(13)14-2/h3-7,10H,1,12H2,2H3/t10-/m0/s1
InChIKeyQZSQZHVGCDXVMJ-JTQLQIEISA-N
MW191.23 g/mol
LogP1.66
Rot. Bonds3

About methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate

methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate (PubChem CID 171233362) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-aminoprop-2-enyl]benzoate
PubChem CID171233362
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 3-[(1S)-1-aminoprop-2-enyl]benzoate
SMILESC=C[C@H](N)c1cccc(C(=O)OC)c1
InChIInChI=1S/C11H13NO2/c1-3-10(12)8-5-4-6-9(7-8)11(13)14-2/h3-7,10H,1,12H2,2H3/t10-/m0/s1
InChIKeyQZSQZHVGCDXVMJ-JTQLQIEISA-N
XLogP1.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.66
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-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
CID 171212672
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate?
The IUPAC name of methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate (CID 171233362) is methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate.
What is the SMILES notation for methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate?
The canonical SMILES for methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate is C=C[C@H](N)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate?
The InChIKey is QZSQZHVGCDXVMJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-10(12)8-5-4-6-9(7-8)11(13)14-2/h3-7,10H,1,12H2,2H3/t10-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate?
methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate has a molecular weight of 191.23 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate is sourced from PubChem (CID 171233362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).