methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate

C11H13F2NO2 — CID 171313856

IUPACmethyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](N)CC(F)F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)8-5-3-2-4-7(8)9(14)6-10(12)13/h2-5,9-10H,6,14H2,1H3/t9-/m1/s1
InChIKeyUKRUHFWYQZTPKS-SECBINFHSA-N
MW229.23 g/mol
LogP2.13
Rot. Bonds4

About methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate

methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate (PubChem CID 171313856) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate
PubChem CID171313856
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](N)CC(F)F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)8-5-3-2-4-7(8)9(14)6-10(12)13/h2-5,9-10H,6,14H2,1H3/t9-/m1/s1
InChIKeyUKRUHFWYQZTPKS-SECBINFHSA-N
XLogP2.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
CID 171230700
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-[(1S)-1,4-diaminobutyl]benzoate
CID 171230649
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
CID 171270111
methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate
CID 171311860
methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride
CID 171270115
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate?
The IUPAC name of methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate (CID 171313856) is methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate.
What is the SMILES notation for methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate?
The canonical SMILES for methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate is COC(=O)c1ccccc1[C@H](N)CC(F)F.
What is the InChIKey of methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate?
The InChIKey is UKRUHFWYQZTPKS-SECBINFHSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-16-11(15)8-5-3-2-4-7(8)9(14)6-10(12)13/h2-5,9-10H,6,14H2,1H3/t9-/m1/s1.
What are the key properties of methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate?
methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate has a molecular weight of 229.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate is sourced from PubChem (CID 171313856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).