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

C31H40Cl2N4O5 — CID 58611924

IUPACtert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethoxy]pyrrolidine-1-carboxylate
SMILESCOc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(C(=O)OC(C)(C)C)C2)CC3)c1
InChIInChI=1S/C31H40Cl2N4O5/c1-29(2,3)42-28(39)36-15-12-31(20-36,22-8-9-25(32)26(33)18-22)41-17-16-35-13-10-30(11-14-35)27(38)34-21-37(30)23-6-5-7-24(19-23)40-4/h5-9,18-19H,10-17,20-21H2,1-4H3,(H,34,38)
InChIKeyNZJXXOYSWMLYHU-UHFFFAOYSA-N
MW619.59 g/mol
LogP5.28
Rot. Bonds7

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

tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 58611924) has the molecular formula C31H40Cl2N4O5 and a molecular weight of 619.59 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethoxy]pyrrolidine-1-carboxylate
PubChem CID58611924
Molecular FormulaC31H40Cl2N4O5
Molecular Weight619.59 g/mol
Exact Mass618.24
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethoxy]pyrrolidine-1-carboxylate
SMILESCOc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(C(=O)OC(C)(C)C)C2)CC3)c1
InChIInChI=1S/C31H40Cl2N4O5/c1-29(2,3)42-28(39)36-15-12-31(20-36,22-8-9-25(32)26(33)18-22)41-17-16-35-13-10-30(11-14-35)27(38)34-21-37(30)23-6-5-7-24(19-23)40-4/h5-9,18-19H,10-17,20-21H2,1-4H3,(H,34,38)
InChIKeyNZJXXOYSWMLYHU-UHFFFAOYSA-N
XLogP5.28
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-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-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethoxy]pyrrolidine-1-carboxylate (CID 58611924) is tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-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-[1-(3-methoxyphenyl)-4-oxo-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-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethoxy]pyrrolidine-1-carboxylate is COc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(C(=O)OC(C)(C)C)C2)CC3)c1.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is NZJXXOYSWMLYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N4O5/c1-29(2,3)42-28(39)36-15-12-31(20-36,22-8-9-25(32)26(33)18-22)41-17-16-35-13-10-30(11-14-35)27(38)34-21-37(30)23-6-5-7-24(19-23)40-4/h5-9,18-19H,10-17,20-21H2,1-4H3,(H,34,38).
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 619.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58611924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).