ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate

C20H31FN2O3 — CID 175933161

IUPACethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate
SMILESCCOC(=O)C(c1ccc(F)cc1)N1C[C@H](C)N(C(C)(C)C)C[C@H]1CO
InChIInChI=1S/C20H31FN2O3/c1-6-26-19(25)18(15-7-9-16(21)10-8-15)22-11-14(2)23(20(3,4)5)12-17(22)13-24/h7-10,14,17-18,24H,6,11-13H2,1-5H3/t14-,17-,18?/m0/s1
InChIKeyHTPSOSCJLIUWHD-LNJPMGEZSA-N
MW366.48 g/mol
LogP2.60
Rot. Bonds5

About ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate

ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate (PubChem CID 175933161) has the molecular formula C20H31FN2O3 and a molecular weight of 366.48 g/mol. Its IUPAC name is ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate
PubChem CID175933161
Molecular FormulaC20H31FN2O3
Molecular Weight366.48 g/mol
Exact Mass366.23
IUPAC Nameethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate
SMILESCCOC(=O)C(c1ccc(F)cc1)N1C[C@H](C)N(C(C)(C)C)C[C@H]1CO
InChIInChI=1S/C20H31FN2O3/c1-6-26-19(25)18(15-7-9-16(21)10-8-15)22-11-14(2)23(20(3,4)5)12-17(22)13-24/h7-10,14,17-18,24H,6,11-13H2,1-5H3/t14-,17-,18?/m0/s1
InChIKeyHTPSOSCJLIUWHD-LNJPMGEZSA-N
XLogP2.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
The IUPAC name of ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate (CID 175933161) is ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate is CCOC(=O)C(c1ccc(F)cc1)N1C[C@H](C)N(C(C)(C)C)C[C@H]1CO.
What is the InChIKey of ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
The InChIKey is HTPSOSCJLIUWHD-LNJPMGEZSA-N. The full InChI is InChI=1S/C20H31FN2O3/c1-6-26-19(25)18(15-7-9-16(21)10-8-15)22-11-14(2)23(20(3,4)5)12-17(22)13-24/h7-10,14,17-18,24H,6,11-13H2,1-5H3/t14-,17-,18?/m0/s1.
What are the key properties of ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate has a molecular weight of 366.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,5S)-4-tert-butyl-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 175933161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).