methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate

C12H14FNO2 — CID 71096095

IUPACmethyl 3-fluoro-4-pyrrolidin-2-ylbenzoate
SMILESCOC(=O)c1ccc(C2CCCN2)c(F)c1
InChIInChI=1S/C12H14FNO2/c1-16-12(15)8-4-5-9(10(13)7-8)11-3-2-6-14-11/h4-5,7,11,14H,2-3,6H2,1H3
InChIKeyZFGSLADBVVAFHE-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.04
Rot. Bonds2

About methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate

methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate (PubChem CID 71096095) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-pyrrolidin-2-ylbenzoate
PubChem CID71096095
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Namemethyl 3-fluoro-4-pyrrolidin-2-ylbenzoate
SMILESCOC(=O)c1ccc(C2CCCN2)c(F)c1
InChIInChI=1S/C12H14FNO2/c1-16-12(15)8-4-5-9(10(13)7-8)11-3-2-6-14-11/h4-5,7,11,14H,2-3,6H2,1H3
InChIKeyZFGSLADBVVAFHE-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-(aminomethyl)benzoate
CID 571728
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
N-isopropyl-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 891620
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905
4-(2-pyrrolidin-1-yl-pentanoyl)benzoic acid methyl Ester
CID 11415039
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
methyl 4-[(E)-1-(2-methylpropoxycarbonylamino)-2-propylhex-2-enyl]benzoate
CID 5771847
N-isopropyl-4-[(2,2,3,3-tetrafluoropropoxy)methyl]benzamide
CID 842473
US9670142, A69 3-fluoro-4'-[methyl-((1R,3S)-3-propionylamino-cyclopentyl)-carbamoyl]-biphenyl-4-carboxylic acid methyl ester
CID 117763452

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate?
The IUPAC name of methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate (CID 71096095) is methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate.
What is the SMILES notation for methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate?
The canonical SMILES for methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate is COC(=O)c1ccc(C2CCCN2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate?
The InChIKey is ZFGSLADBVVAFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-16-12(15)8-4-5-9(10(13)7-8)11-3-2-6-14-11/h4-5,7,11,14H,2-3,6H2,1H3.
What are the key properties of methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate?
methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate has a molecular weight of 223.25 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate is sourced from PubChem (CID 71096095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).