methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate

C14H14BrFN2O2 — CID 99851991

IUPACmethyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CCN(Cc2ccc(C#N)cc2Br)C1
InChIInChI=1S/C14H14BrFN2O2/c1-20-13(19)14(16)4-5-18(9-14)8-11-3-2-10(7-17)6-12(11)15/h2-3,6H,4-5,8-9H2,1H3/t14-/m1/s1
InChIKeyOPIYHZSCZSEMFD-CQSZACIVSA-N
MW341.18 g/mol
LogP2.41
Rot. Bonds3

About methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate

methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate (PubChem CID 99851991) has the molecular formula C14H14BrFN2O2 and a molecular weight of 341.18 g/mol. Its IUPAC name is methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate
PubChem CID99851991
Molecular FormulaC14H14BrFN2O2
Molecular Weight341.18 g/mol
Exact Mass340.02
IUPAC Namemethyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CCN(Cc2ccc(C#N)cc2Br)C1
InChIInChI=1S/C14H14BrFN2O2/c1-20-13(19)14(16)4-5-18(9-14)8-11-3-2-10(7-17)6-12(11)15/h2-3,6H,4-5,8-9H2,1H3/t14-/m1/s1
InChIKeyOPIYHZSCZSEMFD-CQSZACIVSA-N
XLogP2.41
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 97160611
1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150947
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate
CID 169410384
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994039
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile
CID 128987402
methyl 3-fluoro-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylate
CID 84594370
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 102771564

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate (CID 99851991) is methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate is COC(=O)[C@@]1(F)CCN(Cc2ccc(C#N)cc2Br)C1.
What is the InChIKey of methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate?
The InChIKey is OPIYHZSCZSEMFD-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14BrFN2O2/c1-20-13(19)14(16)4-5-18(9-14)8-11-3-2-10(7-17)6-12(11)15/h2-3,6H,4-5,8-9H2,1H3/t14-/m1/s1.
What are the key properties of methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate?
methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate has a molecular weight of 341.18 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate is sourced from PubChem (CID 99851991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).