tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate

C30H36FN3O6S — CID 167310330

IUPACtert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N3CCC4(CC3)OCCO4)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H36FN3O6S/c1-29(2,3)40-28(35)32(4)20-22-18-27(25-10-5-6-11-26(25)31)34(21-22)41(36,37)24-9-7-8-23(19-24)33-14-12-30(13-15-33)38-16-17-39-30/h5-11,18-19,21H,12-17,20H2,1-4H3
InChIKeyUJYMAOVHZXLMJU-UHFFFAOYSA-N
MW585.70 g/mol
LogP5.24
Rot. Bonds6

About tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 167310330) has the molecular formula C30H36FN3O6S and a molecular weight of 585.70 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID167310330
Molecular FormulaC30H36FN3O6S
Molecular Weight585.70 g/mol
Exact Mass585.23
IUPAC Nametert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N3CCC4(CC3)OCCO4)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H36FN3O6S/c1-29(2,3)40-28(35)32(4)20-22-18-27(25-10-5-6-11-26(25)31)34(21-22)41(36,37)24-9-7-8-23(19-24)33-14-12-30(13-15-33)38-16-17-39-30/h5-11,18-19,21H,12-17,20H2,1-4H3
InChIKeyUJYMAOVHZXLMJU-UHFFFAOYSA-N
XLogP5.24
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate (CID 167310330) is tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N3CCC4(CC3)OCCO4)c2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is UJYMAOVHZXLMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O6S/c1-29(2,3)40-28(35)32(4)20-22-18-27(25-10-5-6-11-26(25)31)34(21-22)41(36,37)24-9-7-8-23(19-24)33-14-12-30(13-15-33)38-16-17-39-30/h5-11,18-19,21H,12-17,20H2,1-4H3.
What are the key properties of tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 585.70 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 167310330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).