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

C19H22ClF3N4O4 — CID 164854743

IUPACtert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C19H22ClF3N4O4/c1-11(28)30-10-12-9-26(17(29)31-18(2,3)4)5-6-27(12)16-15(20)13(7-24)14(8-25-16)19(21,22)23/h8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1
InChIKeyRGXGTNLGFQHPSD-GFCCVEGCSA-N
MW462.86 g/mol
LogP3.61
Rot. Bonds3

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

tert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 164854743) has the molecular formula C19H22ClF3N4O4 and a molecular weight of 462.86 g/mol. Its IUPAC name is tert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID164854743
Molecular FormulaC19H22ClF3N4O4
Molecular Weight462.86 g/mol
Exact Mass462.13
IUPAC Nametert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C19H22ClF3N4O4/c1-11(28)30-10-12-9-26(17(29)31-18(2,3)4)5-6-27(12)16-15(20)13(7-24)14(8-25-16)19(21,22)23/h8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1
InChIKeyRGXGTNLGFQHPSD-GFCCVEGCSA-N
XLogP3.61
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 164854743) is tert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl.
What is the InChIKey of tert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is RGXGTNLGFQHPSD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22ClF3N4O4/c1-11(28)30-10-12-9-26(17(29)31-18(2,3)4)5-6-27(12)16-15(20)13(7-24)14(8-25-16)19(21,22)23/h8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 462.86 g/mol, XLogP of 3.61, 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-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 164854743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).