tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate

C19H28F3N3O5 — CID 163208318

IUPACtert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCOc1nc(C(F)(F)F)ccc1C(O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C19H28F3N3O5/c1-18(2,3)30-17(28)25-8-7-24(12(9-25)11-26)10-14(27)13-5-6-15(19(20,21)22)23-16(13)29-4/h5-6,12,14,26-27H,7-11H2,1-4H3/t12-,14?/m0/s1
InChIKeyBKYUDYHHEIKUGS-NBFOIZRFSA-N
MW435.44 g/mol
LogP2.06
Rot. Bonds5

About tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 163208318) has the molecular formula C19H28F3N3O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID163208318
Molecular FormulaC19H28F3N3O5
Molecular Weight435.44 g/mol
Exact Mass435.20
IUPAC Nametert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCOc1nc(C(F)(F)F)ccc1C(O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C19H28F3N3O5/c1-18(2,3)30-17(28)25-8-7-24(12(9-25)11-26)10-14(27)13-5-6-15(19(20,21)22)23-16(13)29-4/h5-6,12,14,26-27H,7-11H2,1-4H3/t12-,14?/m0/s1
InChIKeyBKYUDYHHEIKUGS-NBFOIZRFSA-N
XLogP2.06
TPSA95.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 86727084
[1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium
CID 144867837
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 89414901
tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 177204924
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155733544
(2R)-1-[(3-methoxypyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168277
tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 163208318) is tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate is COc1nc(C(F)(F)F)ccc1C(O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CO.
What is the InChIKey of tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is BKYUDYHHEIKUGS-NBFOIZRFSA-N. The full InChI is InChI=1S/C19H28F3N3O5/c1-18(2,3)30-17(28)25-8-7-24(12(9-25)11-26)10-14(27)13-5-6-15(19(20,21)22)23-16(13)29-4/h5-6,12,14,26-27H,7-11H2,1-4H3/t12-,14?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 163208318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).