(2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide

C13H16BrFN2O2 — CID 120928573

IUPAC(2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFN2O2/c1-8-12(16-4-5-19-8)13(18)17-7-9-2-3-10(14)11(15)6-9/h2-3,6,8,12,16H,4-5,7H2,1H3,(H,17,18)/t8-,12+/m1/s1
InChIKeyLZQSVTYYLWWLOW-PELKAZGASA-N
MW331.19 g/mol
LogP1.58
Rot. Bonds3

About (2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide

(2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide (PubChem CID 120928573) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is (2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide
PubChem CID120928573
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name(2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFN2O2/c1-8-12(16-4-5-19-8)13(18)17-7-9-2-3-10(14)11(15)6-9/h2-3,6,8,12,16H,4-5,7H2,1H3,(H,17,18)/t8-,12+/m1/s1
InChIKeyLZQSVTYYLWWLOW-PELKAZGASA-N
XLogP1.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-N-[(4-bromophenyl)methyl]-3-methoxypropanamide
CID 45486398
(2R)-2-acetamido-N-[(3-fluorophenyl)methyl]-3-methoxypropanamide
CID 9921532
(2R)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methoxypropanamide
CID 9943301
(2R)-2-acetamido-N-benzyl-3-propan-2-yloxypropanamide
CID 25141262
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-methoxypropanamide
CID 45486446
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 56677292
N-[1-(4-bromophenyl)ethyl]-3-morpholin-4-ylpropanamide
CID 91633974
N-[1-(4-fluorophenyl)ethyl]-2-(2-methylmorpholin-4-yl)acetamide
CID 17452218
4-bromo-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzamide
CID 47098418
4-bromo-2-fluoro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzamide
CID 51127681
4-[(4-Bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 53612614
2-[(4-Bromo-3-fluorophenyl)methyl-methylamino]-1-morpholin-4-ylethanone
CID 71863180

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide?
The IUPAC name of (2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide (CID 120928573) is (2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide is C[C@H]1OCCN[C@@H]1C(=O)NCc1ccc(Br)c(F)c1.
What is the InChIKey of (2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide?
The InChIKey is LZQSVTYYLWWLOW-PELKAZGASA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-8-12(16-4-5-19-8)13(18)17-7-9-2-3-10(14)11(15)6-9/h2-3,6,8,12,16H,4-5,7H2,1H3,(H,17,18)/t8-,12+/m1/s1.
What are the key properties of (2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide?
(2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide has a molecular weight of 331.19 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide is sourced from PubChem (CID 120928573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).