tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate

C30H38Cl2N4O4 — CID 58611904

IUPACtert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C30H38Cl2N4O4/c1-28(2,3)40-27(38)35-16-13-30(20-35,22-9-10-24(31)25(32)19-22)39-18-17-34-14-11-29(12-15-34)26(37)33-21-36(29)23-7-5-4-6-8-23/h4-10,19H,11-18,20-21H2,1-3H3,(H,33,37)
InChIKeySGUXGZWASDIJNV-UHFFFAOYSA-N
MW589.56 g/mol
LogP5.27
Rot. Bonds6

About tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate (PubChem CID 58611904) has the molecular formula C30H38Cl2N4O4 and a molecular weight of 589.56 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate
PubChem CID58611904
Molecular FormulaC30H38Cl2N4O4
Molecular Weight589.56 g/mol
Exact Mass588.23
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C30H38Cl2N4O4/c1-28(2,3)40-27(38)35-16-13-30(20-35,22-9-10-24(31)25(32)19-22)39-18-17-34-14-11-29(12-15-34)26(37)33-21-36(29)23-7-5-4-6-8-23/h4-10,19H,11-18,20-21H2,1-3H3,(H,33,37)
InChIKeySGUXGZWASDIJNV-UHFFFAOYSA-N
XLogP5.27
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate (CID 58611904) is tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is SGUXGZWASDIJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N4O4/c1-28(2,3)40-27(38)35-16-13-30(20-35,22-9-10-24(31)25(32)19-22)39-18-17-34-14-11-29(12-15-34)26(37)33-21-36(29)23-7-5-4-6-8-23/h4-10,19H,11-18,20-21H2,1-3H3,(H,33,37).
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 589.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58611904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).