methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate

C10H17F3N2O3 — CID 99859022

IUPACmethyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O3/c1-18-9(17)7-15-4-2-14(3-5-15)6-8(16)10(11,12)13/h8,16H,2-7H2,1H3/t8-/m0/s1
InChIKeyOOKLDMUZOBEKKA-QMMMGPOBSA-N
MW270.25 g/mol
LogP-0.30
Rot. Bonds4

About methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate

methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate (PubChem CID 99859022) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate
PubChem CID99859022
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Namemethyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O3/c1-18-9(17)7-15-4-2-14(3-5-15)6-8(16)10(11,12)13/h8,16H,2-7H2,1H3/t8-/m0/s1
InChIKeyOOKLDMUZOBEKKA-QMMMGPOBSA-N
XLogP-0.30
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trifluoro-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 2765894
1,1,1-trifluoro-3-[4-(2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 63900205
1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol
CID 2782952
methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
CID 22889204
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 155352506
ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
3-(azocan-1-yl)-1,1,1-trifluoropropan-2-ol
CID 63901840
methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 145325491
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
(2R)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 1479938
methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate
CID 113402577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate (CID 99859022) is methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(C[C@H](O)C(F)(F)F)CC1.
What is the InChIKey of methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate?
The InChIKey is OOKLDMUZOBEKKA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-18-9(17)7-15-4-2-14(3-5-15)6-8(16)10(11,12)13/h8,16H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate?
methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate has a molecular weight of 270.25 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate is sourced from PubChem (CID 99859022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).