tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate

C21H29NO5S — CID 141025535

IUPACtert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)C2CCCC2(NC)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO5S/c1-6-7-15-26-16-10-12-17(13-11-16)28(24,25)18-9-8-14-21(18,22-5)19(23)27-20(2,3)4/h10-13,18,22H,8-9,14-15H2,1-5H3
InChIKeyWHYDFWLOJIDUPZ-UHFFFAOYSA-N
MW407.53 g/mol
LogP2.71
Rot. Bonds6

About tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate

tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 141025535) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID141025535
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Nametert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)C2CCCC2(NC)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO5S/c1-6-7-15-26-16-10-12-17(13-11-16)28(24,25)18-9-8-14-21(18,22-5)19(23)27-20(2,3)4/h10-13,18,22H,8-9,14-15H2,1-5H3
InChIKeyWHYDFWLOJIDUPZ-UHFFFAOYSA-N
XLogP2.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate (CID 141025535) is tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate is CC#CCOc1ccc(S(=O)(=O)C2CCCC2(NC)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is WHYDFWLOJIDUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-6-7-15-26-16-10-12-17(13-11-16)28(24,25)18-9-8-14-21(18,22-5)19(23)27-20(2,3)4/h10-13,18,22H,8-9,14-15H2,1-5H3.
What are the key properties of tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate?
tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 407.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-but-2-ynoxyphenyl)sulfonyl-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 141025535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).