methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate

C14H19BrFNO2 — CID 167677030

IUPACmethyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate
SMILESCOC(=O)CC[C@H](C)CN(C)c1cccc(Br)c1F
InChIInChI=1S/C14H19BrFNO2/c1-10(7-8-13(18)19-3)9-17(2)12-6-4-5-11(15)14(12)16/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyUYTANHLYGNYAJA-JTQLQIEISA-N
MW332.21 g/mol
LogP3.61
Rot. Bonds6

About methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate

methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate (PubChem CID 167677030) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate
PubChem CID167677030
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Namemethyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate
SMILESCOC(=O)CC[C@H](C)CN(C)c1cccc(Br)c1F
InChIInChI=1S/C14H19BrFNO2/c1-10(7-8-13(18)19-3)9-17(2)12-6-4-5-11(15)14(12)16/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyUYTANHLYGNYAJA-JTQLQIEISA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate?
The IUPAC name of methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate (CID 167677030) is methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate.
What is the SMILES notation for methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate?
The canonical SMILES for methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate is COC(=O)CC[C@H](C)CN(C)c1cccc(Br)c1F.
What is the InChIKey of methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate?
The InChIKey is UYTANHLYGNYAJA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-10(7-8-13(18)19-3)9-17(2)12-6-4-5-11(15)14(12)16/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate?
methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate has a molecular weight of 332.21 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate is sourced from PubChem (CID 167677030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).