tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate

C19H22F2N2O2 — CID 131748618

IUPACtert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2c1c[nH]c2-c1ccc(F)cc1F
InChIInChI=1S/C19H22F2N2O2/c1-19(2,3)25-18(24)23(4)16-8-7-12-14(16)10-22-17(12)13-6-5-11(20)9-15(13)21/h5-6,9-10,16,22H,7-8H2,1-4H3
InChIKeyQYVKBINYUWVRLH-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.81
Rot. Bonds2

About tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate

tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate (PubChem CID 131748618) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate
PubChem CID131748618
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Nametert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2c1c[nH]c2-c1ccc(F)cc1F
InChIInChI=1S/C19H22F2N2O2/c1-19(2,3)25-18(24)23(4)16-8-7-12-14(16)10-22-17(12)13-6-5-11(20)9-15(13)21/h5-6,9-10,16,22H,7-8H2,1-4H3
InChIKeyQYVKBINYUWVRLH-UHFFFAOYSA-N
XLogP4.81
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate (CID 131748618) is tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCc2c1c[nH]c2-c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate?
The InChIKey is QYVKBINYUWVRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-19(2,3)25-18(24)23(4)16-8-7-12-14(16)10-22-17(12)13-6-5-11(20)9-15(13)21/h5-6,9-10,16,22H,7-8H2,1-4H3.
What are the key properties of tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate?
tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate has a molecular weight of 348.39 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate is sourced from PubChem (CID 131748618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).