tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate

C31H43N3O4 — CID 171675499

IUPACtert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CCC1
InChIInChI=1S/C31H43N3O4/c1-29(2,3)37-27(35)32-31(15-8-16-31)26-13-11-24(12-14-26)25-10-7-9-23(21-25)22-33-17-19-34(20-18-33)28(36)38-30(4,5)6/h7,9-14,21H,8,15-20,22H2,1-6H3,(H,32,35)
InChIKeyDLJVQNKBIISQAH-UHFFFAOYSA-N
MW521.70 g/mol
LogP6.31
Rot. Bonds5

About tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 171675499) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID171675499
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Nametert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CCC1
InChIInChI=1S/C31H43N3O4/c1-29(2,3)37-27(35)32-31(15-8-16-31)26-13-11-24(12-14-26)25-10-7-9-23(21-25)22-33-17-19-34(20-18-33)28(36)38-30(4,5)6/h7,9-14,21H,8,15-20,22H2,1-6H3,(H,32,35)
InChIKeyDLJVQNKBIISQAH-UHFFFAOYSA-N
XLogP6.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate (CID 171675499) is tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NC1(c2ccc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CCC1.
What is the InChIKey of tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is DLJVQNKBIISQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-29(2,3)37-27(35)32-31(15-8-16-31)26-13-11-24(12-14-26)25-10-7-9-23(21-25)22-33-17-19-34(20-18-33)28(36)38-30(4,5)6/h7,9-14,21H,8,15-20,22H2,1-6H3,(H,32,35).
What are the key properties of tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 521.70 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171675499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).