(2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C19H20BrFN2O — CID 95271763

IUPAC(2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C19H20BrFN2O/c20-16-8-9-17(21)15(11-16)12-22-19(24)18-7-4-10-23(18)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2,(H,22,24)/t18-/m0/s1
InChIKeyBMNHZSGAHSGCMN-SFHVURJKSA-N
MW391.28 g/mol
LogP3.87
Rot. Bonds5

About (2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 95271763) has the molecular formula C19H20BrFN2O and a molecular weight of 391.28 g/mol. Its IUPAC name is (2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID95271763
Molecular FormulaC19H20BrFN2O
Molecular Weight391.28 g/mol
Exact Mass390.07
IUPAC Name(2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C19H20BrFN2O/c20-16-8-9-17(21)15(11-16)12-22-19(24)18-7-4-10-23(18)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2,(H,22,24)/t18-/m0/s1
InChIKeyBMNHZSGAHSGCMN-SFHVURJKSA-N
XLogP3.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 95271763) is (2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(Br)ccc1F)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BMNHZSGAHSGCMN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20BrFN2O/c20-16-8-9-17(21)15(11-16)12-22-19(24)18-7-4-10-23(18)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2,(H,22,24)/t18-/m0/s1.
What are the key properties of (2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 391.28 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95271763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).