(2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide

C12H15BrFN3O2 — CID 94798118

IUPAC(2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide
SMILESC[C@@H](C(=O)NC(N)=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN3O2/c1-7(11(18)16-12(15)19)17(2)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3,(H3,15,16,18,19)/t7-/m0/s1
InChIKeyFCBZSMJSSFJSRT-ZETCQYMHSA-N
MW332.17 g/mol
LogP1.60
Rot. Bonds4

About (2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide

(2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide (PubChem CID 94798118) has the molecular formula C12H15BrFN3O2 and a molecular weight of 332.17 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide
PubChem CID94798118
Molecular FormulaC12H15BrFN3O2
Molecular Weight332.17 g/mol
Exact Mass331.03
IUPAC Name(2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide
SMILESC[C@@H](C(=O)NC(N)=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN3O2/c1-7(11(18)16-12(15)19)17(2)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3,(H3,15,16,18,19)/t7-/m0/s1
InChIKeyFCBZSMJSSFJSRT-ZETCQYMHSA-N
XLogP1.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide?
The IUPAC name of (2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide (CID 94798118) is (2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide.
What is the SMILES notation for (2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide?
The canonical SMILES for (2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide is C[C@@H](C(=O)NC(N)=O)N(C)Cc1cc(Br)ccc1F.
What is the InChIKey of (2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide?
The InChIKey is FCBZSMJSSFJSRT-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15BrFN3O2/c1-7(11(18)16-12(15)19)17(2)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3,(H3,15,16,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide?
(2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide has a molecular weight of 332.17 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-carbamoylpropanamide is sourced from PubChem (CID 94798118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).