tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate

C20H29N3O2 — CID 87152988

IUPACtert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C20H29N3O2/c1-19(2,3)16-14-15(21-7)8-9-17(16)22-10-12-23(13-11-22)18(24)25-20(4,5)6/h8-9,14H,10-13H2,1-6H3
InChIKeyMJTHDCOKPWJTEO-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.59
Rot. Bonds1

About tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate

tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate (PubChem CID 87152988) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate
PubChem CID87152988
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Nametert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C20H29N3O2/c1-19(2,3)16-14-15(21-7)8-9-17(16)22-10-12-23(13-11-22)18(24)25-20(4,5)6/h8-9,14H,10-13H2,1-6H3
InChIKeyMJTHDCOKPWJTEO-UHFFFAOYSA-N
XLogP4.59
TPSA37.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690
tert-butyl 4-[1-(2-fluoro-5-isocyanophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178977
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 156626381
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate (CID 87152988) is tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate is [C-]#[N+]c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate?
The InChIKey is MJTHDCOKPWJTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-19(2,3)16-14-15(21-7)8-9-17(16)22-10-12-23(13-11-22)18(24)25-20(4,5)6/h8-9,14H,10-13H2,1-6H3.
What are the key properties of tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate?
tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 87152988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).