methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate

C16H21F3N2O2 — CID 126559278

IUPACmethyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N1CCN[C@@H](C)C1
InChIInChI=1S/C16H21F3N2O2/c1-11-10-21(8-7-20-11)14(15(22)23-2)9-12-3-5-13(6-4-12)16(17,18)19/h3-6,11,14,20H,7-10H2,1-2H3/t11-,14-/m0/s1
InChIKeyZZJQWDKSEIJDTN-FZMZJTMJSA-N
MW330.35 g/mol
LogP2.08
Rot. Bonds4

About methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 126559278) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID126559278
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Namemethyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N1CCN[C@@H](C)C1
InChIInChI=1S/C16H21F3N2O2/c1-11-10-21(8-7-20-11)14(15(22)23-2)9-12-3-5-13(6-4-12)16(17,18)19/h3-6,11,14,20H,7-10H2,1-2H3/t11-,14-/m0/s1
InChIKeyZZJQWDKSEIJDTN-FZMZJTMJSA-N
XLogP2.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 126559278) is methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N1CCN[C@@H](C)C1.
What is the InChIKey of methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is ZZJQWDKSEIJDTN-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-11-10-21(8-7-20-11)14(15(22)23-2)9-12-3-5-13(6-4-12)16(17,18)19/h3-6,11,14,20H,7-10H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 330.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 126559278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).