tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate

C28H35ClN4O4 — CID 157036096

IUPACtert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(N)cc2N2CCC3(COC3)C2)C(c2ccccc2Cl)C1
InChIInChI=1S/C28H35ClN4O4/c1-27(2,3)37-26(35)31-12-13-33(24(15-31)20-6-4-5-7-22(20)29)25(34)21-9-8-19(30)14-23(21)32-11-10-28(16-32)17-36-18-28/h4-9,14,24H,10-13,15-18,30H2,1-3H3
InChIKeyYHXYSWZYBLVYON-UHFFFAOYSA-N
MW527.07 g/mol
LogP4.58
Rot. Bonds3

About tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate

tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate (PubChem CID 157036096) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate
PubChem CID157036096
Molecular FormulaC28H35ClN4O4
Molecular Weight527.07 g/mol
Exact Mass526.23
IUPAC Nametert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(N)cc2N2CCC3(COC3)C2)C(c2ccccc2Cl)C1
InChIInChI=1S/C28H35ClN4O4/c1-27(2,3)37-26(35)31-12-13-33(24(15-31)20-6-4-5-7-22(20)29)25(34)21-9-8-19(30)14-23(21)32-11-10-28(16-32)17-36-18-28/h4-9,14,24H,10-13,15-18,30H2,1-3H3
InChIKeyYHXYSWZYBLVYON-UHFFFAOYSA-N
XLogP4.58
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.07
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate (CID 157036096) is tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(N)cc2N2CCC3(COC3)C2)C(c2ccccc2Cl)C1.
What is the InChIKey of tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate?
The InChIKey is YHXYSWZYBLVYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-27(2,3)37-26(35)31-12-13-33(24(15-31)20-6-4-5-7-22(20)29)25(34)21-9-8-19(30)14-23(21)32-11-10-28(16-32)17-36-18-28/h4-9,14,24H,10-13,15-18,30H2,1-3H3.
What are the key properties of tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate?
tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate has a molecular weight of 527.07 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 157036096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).