tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate

C29H35NO4 — CID 20638963

IUPACtert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate
SMILESCOc1ccc(C2(C#Cc3ccccc3)CC(NC(=O)OC(C)(C)C)C2)cc1OC1CCCC1
InChIInChI=1S/C29H35NO4/c1-28(2,3)34-27(31)30-23-19-29(20-23,17-16-21-10-6-5-7-11-21)22-14-15-25(32-4)26(18-22)33-24-12-8-9-13-24/h5-7,10-11,14-15,18,23-24H,8-9,12-13,19-20H2,1-4H3,(H,30,31)
InChIKeyWULYPDJLAGPSJP-UHFFFAOYSA-N
MW461.60 g/mol
LogP5.99
Rot. Bonds5

About tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate

tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate (PubChem CID 20638963) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate
PubChem CID20638963
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Nametert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate
SMILESCOc1ccc(C2(C#Cc3ccccc3)CC(NC(=O)OC(C)(C)C)C2)cc1OC1CCCC1
InChIInChI=1S/C29H35NO4/c1-28(2,3)34-27(31)30-23-19-29(20-23,17-16-21-10-6-5-7-11-21)22-14-15-25(32-4)26(18-22)33-24-12-8-9-13-24/h5-7,10-11,14-15,18,23-24H,8-9,12-13,19-20H2,1-4H3,(H,30,31)
InChIKeyWULYPDJLAGPSJP-UHFFFAOYSA-N
XLogP5.99
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate (CID 20638963) is tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate is COc1ccc(C2(C#Cc3ccccc3)CC(NC(=O)OC(C)(C)C)C2)cc1OC1CCCC1.
What is the InChIKey of tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate?
The InChIKey is WULYPDJLAGPSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-28(2,3)34-27(31)30-23-19-29(20-23,17-16-21-10-6-5-7-11-21)22-14-15-25(32-4)26(18-22)33-24-12-8-9-13-24/h5-7,10-11,14-15,18,23-24H,8-9,12-13,19-20H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate?
tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate has a molecular weight of 461.60 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate is sourced from PubChem (CID 20638963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).