tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C19H23F3N4O4 — CID 164854811

IUPACtert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(C#N)c(C(F)(F)F)cn1
InChIInChI=1S/C19H23F3N4O4/c1-12(27)29-11-14-10-25(17(28)30-18(2,3)4)5-6-26(14)16-7-13(8-23)15(9-24-16)19(20,21)22/h7,9,14H,5-6,10-11H2,1-4H3/t14-/m1/s1
InChIKeyZAVYSKDSSYJBEU-CQSZACIVSA-N
MW428.41 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 164854811) has the molecular formula C19H23F3N4O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID164854811
Molecular FormulaC19H23F3N4O4
Molecular Weight428.41 g/mol
Exact Mass428.17
IUPAC Nametert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(C#N)c(C(F)(F)F)cn1
InChIInChI=1S/C19H23F3N4O4/c1-12(27)29-11-14-10-25(17(28)30-18(2,3)4)5-6-26(14)16-7-13(8-23)15(9-24-16)19(20,21)22/h7,9,14H,5-6,10-11H2,1-4H3/t14-/m1/s1
InChIKeyZAVYSKDSSYJBEU-CQSZACIVSA-N
XLogP2.96
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 2928555
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CID 89487833
CID 89487833
CID 89487916
CID 89487916
CID 89487966
CID 89487966
CID 89488489
CID 89488489
CID 89494625
CID 89494625
CID 154826385
CID 154826385
CID 22061422
CID 22061422
CID 45807343
CID 45807343
CID 53595119
CID 53595119

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 164854811) is tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(C#N)c(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZAVYSKDSSYJBEU-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23F3N4O4/c1-12(27)29-11-14-10-25(17(28)30-18(2,3)4)5-6-26(14)16-7-13(8-23)15(9-24-16)19(20,21)22/h7,9,14H,5-6,10-11H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 428.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 164854811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).