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

C31H41Cl2N4O5+ — CID 91140274

IUPACtert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate
SMILESCOc1cccc([N+]2(CCOC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)OC(C)(C)C)C3)CNC(=O)C23CCNCC3)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)41-17-16-37(23-6-5-7-24(19-23)40-4)21-35-27(38)30(37)10-13-34-14-11-30/h5-9,18-19,34H,10-17,20-21H2,1-4H3/p+1
InChIKeyKUPXRURBQFGQOT-UHFFFAOYSA-O
MW620.60 g/mol
LogP5.07
Rot. Bonds7

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

tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 91140274) has the molecular formula C31H41Cl2N4O5+ and a molecular weight of 620.60 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate
PubChem CID91140274
Molecular FormulaC31H41Cl2N4O5+
Molecular Weight620.60 g/mol
Exact Mass619.24
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate
SMILESCOc1cccc([N+]2(CCOC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)OC(C)(C)C)C3)CNC(=O)C23CCNCC3)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)41-17-16-37(23-6-5-7-24(19-23)40-4)21-35-27(38)30(37)10-13-34-14-11-30/h5-9,18-19,34H,10-17,20-21H2,1-4H3/p+1
InChIKeyKUPXRURBQFGQOT-UHFFFAOYSA-O
XLogP5.07
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 10054545
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10392250
1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide
CID 71167915
tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene
CID 156723494
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl (3S)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706343
tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate
CID 163711978
tert-butyl (3R)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706344
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate (CID 91140274) is tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate is COc1cccc([N+]2(CCOC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)OC(C)(C)C)C3)CNC(=O)C23CCNCC3)c1.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is KUPXRURBQFGQOT-UHFFFAOYSA-O. 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)41-17-16-37(23-6-5-7-24(19-23)40-4)21-35-27(38)30(37)10-13-34-14-11-30/h5-9,18-19,34H,10-17,20-21H2,1-4H3/p+1.
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 620.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 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-[1-(3-methoxyphenyl)-4-oxo-3,8-diaza-1-azoniaspiro[4.5]decan-1-yl]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91140274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).