tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate

C21H29ClN4O4 — CID 86708475

IUPACtert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C21H29ClN4O4/c1-20(2,3)29-18(27)24-15-11-14(13-23)12-16(17(15)22)25-7-9-26(10-8-25)19(28)30-21(4,5)6/h11-12H,7-10H2,1-6H3,(H,24,27)
InChIKeyILQKYFBLGUKQAL-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate (PubChem CID 86708475) has the molecular formula C21H29ClN4O4 and a molecular weight of 436.94 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate
PubChem CID86708475
Molecular FormulaC21H29ClN4O4
Molecular Weight436.94 g/mol
Exact Mass436.19
IUPAC Nametert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C21H29ClN4O4/c1-20(2,3)29-18(27)24-15-11-14(13-23)12-16(17(15)22)25-7-9-26(10-8-25)19(28)30-21(4,5)6/h11-12H,7-10H2,1-6H3,(H,24,27)
InChIKeyILQKYFBLGUKQAL-UHFFFAOYSA-N
XLogP4.62
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate (CID 86708475) is tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1cc(C#N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1Cl.
What is the InChIKey of tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is ILQKYFBLGUKQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O4/c1-20(2,3)29-18(27)24-15-11-14(13-23)12-16(17(15)22)25-7-9-26(10-8-25)19(28)30-21(4,5)6/h11-12H,7-10H2,1-6H3,(H,24,27).
What are the key properties of tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 436.94 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 86708475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).