benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate

C20H21BrFNO3 — CID 169174045

IUPACbenzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OCc2ccccc2)C(Cc2cccc(Br)c2F)C1O
InChIInChI=1S/C20H21BrFNO3/c1-13-11-23(20(25)26-12-14-6-3-2-4-7-14)17(19(13)24)10-15-8-5-9-16(21)18(15)22/h2-9,13,17,19,24H,10-12H2,1H3
InChIKeyZCULJBZEVCMPPD-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.15
Rot. Bonds4

About benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate

benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate (PubChem CID 169174045) has the molecular formula C20H21BrFNO3 and a molecular weight of 422.29 g/mol. Its IUPAC name is benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate
PubChem CID169174045
Molecular FormulaC20H21BrFNO3
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC Namebenzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OCc2ccccc2)C(Cc2cccc(Br)c2F)C1O
InChIInChI=1S/C20H21BrFNO3/c1-13-11-23(20(25)26-12-14-6-3-2-4-7-14)17(19(13)24)10-15-8-5-9-16(21)18(15)22/h2-9,13,17,19,24H,10-12H2,1H3
InChIKeyZCULJBZEVCMPPD-UHFFFAOYSA-N
XLogP4.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate (CID 169174045) is benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate is CC1CN(C(=O)OCc2ccccc2)C(Cc2cccc(Br)c2F)C1O.
What is the InChIKey of benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate?
The InChIKey is ZCULJBZEVCMPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO3/c1-13-11-23(20(25)26-12-14-6-3-2-4-7-14)17(19(13)24)10-15-8-5-9-16(21)18(15)22/h2-9,13,17,19,24H,10-12H2,1H3.
What are the key properties of benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate?
benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate has a molecular weight of 422.29 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 169174045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).