tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate

C26H44N2O4S — CID 159392270

IUPACtert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)C1
InChIInChI=1S/C26H44N2O4S/c1-25(2,3)32-24(29)27-22-17-18-28(20-22)23-15-13-21(14-16-23)12-10-8-7-9-11-19-33(30,31)26(4,5)6/h13-16,22H,7-12,17-20H2,1-6H3,(H,27,29)
InChIKeyQCXOZCZKAYUNNH-UHFFFAOYSA-N
MW480.72 g/mol
LogP5.50
Rot. Bonds10

About tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 159392270) has the molecular formula C26H44N2O4S and a molecular weight of 480.72 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate
PubChem CID159392270
Molecular FormulaC26H44N2O4S
Molecular Weight480.72 g/mol
Exact Mass480.30
IUPAC Nametert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)C1
InChIInChI=1S/C26H44N2O4S/c1-25(2,3)32-24(29)27-22-17-18-28(20-22)23-15-13-21(14-16-23)12-10-8-7-9-11-19-33(30,31)26(4,5)6/h13-16,22H,7-12,17-20H2,1-6H3,(H,27,29)
InChIKeyQCXOZCZKAYUNNH-UHFFFAOYSA-N
XLogP5.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate (CID 159392270) is tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is QCXOZCZKAYUNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O4S/c1-25(2,3)32-24(29)27-22-17-18-28(20-22)23-15-13-21(14-16-23)12-10-8-7-9-11-19-33(30,31)26(4,5)6/h13-16,22H,7-12,17-20H2,1-6H3,(H,27,29).
What are the key properties of tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 480.72 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 159392270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).