tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate

C25H38ClN3O6 — CID 86725400

IUPACtert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c2)CC1
InChIInChI=1S/C25H38ClN3O6/c1-23(2,3)33-20(30)28-14-12-27(13-15-28)17-10-11-19(18(26)16-17)29(21(31)34-24(4,5)6)22(32)35-25(7,8)9/h10-11,16H,12-15H2,1-9H3
InChIKeyYUIZYOVTKCPFOK-UHFFFAOYSA-N
MW512.05 g/mol
LogP6.07
Rot. Bonds2

About tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate (PubChem CID 86725400) has the molecular formula C25H38ClN3O6 and a molecular weight of 512.05 g/mol. Its IUPAC name is tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
PubChem CID86725400
Molecular FormulaC25H38ClN3O6
Molecular Weight512.05 g/mol
Exact Mass511.24
IUPAC Nametert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c2)CC1
InChIInChI=1S/C25H38ClN3O6/c1-23(2,3)33-20(30)28-14-12-27(13-15-28)17-10-11-19(18(26)16-17)29(21(31)34-24(4,5)6)22(32)35-25(7,8)9/h10-11,16H,12-15H2,1-9H3
InChIKeyYUIZYOVTKCPFOK-UHFFFAOYSA-N
XLogP6.07
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
CID 175959318
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate (CID 86725400) is tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate?
The InChIKey is YUIZYOVTKCPFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN3O6/c1-23(2,3)33-20(30)28-14-12-27(13-15-28)17-10-11-19(18(26)16-17)29(21(31)34-24(4,5)6)22(32)35-25(7,8)9/h10-11,16H,12-15H2,1-9H3.
What are the key properties of tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate has a molecular weight of 512.05 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 86725400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).