tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate

C22H28N2O2 — CID 175243094

IUPACtert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate
SMILESCC1=CC=CN(C2=CC(NC(=O)OC(C)(C)C)CC2)C1c1ccccc1
InChIInChI=1S/C22H28N2O2/c1-16-9-8-14-24(20(16)17-10-6-5-7-11-17)19-13-12-18(15-19)23-21(25)26-22(2,3)4/h5-11,14-15,18,20H,12-13H2,1-4H3,(H,23,25)
InChIKeyHFQACMRCXHJUIU-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate

tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate (PubChem CID 175243094) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate
PubChem CID175243094
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nametert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate
SMILESCC1=CC=CN(C2=CC(NC(=O)OC(C)(C)C)CC2)C1c1ccccc1
InChIInChI=1S/C22H28N2O2/c1-16-9-8-14-24(20(16)17-10-6-5-7-11-17)19-13-12-18(15-19)23-21(25)26-22(2,3)4/h5-11,14-15,18,20H,12-13H2,1-4H3,(H,23,25)
InChIKeyHFQACMRCXHJUIU-UHFFFAOYSA-N
XLogP5.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate (CID 175243094) is tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate is CC1=CC=CN(C2=CC(NC(=O)OC(C)(C)C)CC2)C1c1ccccc1.
What is the InChIKey of tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate?
The InChIKey is HFQACMRCXHJUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-16-9-8-14-24(20(16)17-10-6-5-7-11-17)19-13-12-18(15-19)23-21(25)26-22(2,3)4/h5-11,14-15,18,20H,12-13H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate?
tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate has a molecular weight of 352.48 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 175243094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).