tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate

C28H42F3N3O3 — CID 66591120

IUPACtert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C(CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C28H42F3N3O3/c1-7-34(26(36)37-27(4,5)6)24(13-18(2)3)25(35)32-23-12-11-20-16-33(17-22(20)23)15-19-9-8-10-21(14-19)28(29,30)31/h8-10,14,18,20,22-24H,7,11-13,15-17H2,1-6H3,(H,32,35)/t20-,22+,23+,24?/m1/s1
InChIKeyMKECAIAEXWMIFB-JDMZLTFJSA-N
MW525.66 g/mol
LogP5.70
Rot. Bonds8

About tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate

tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate (PubChem CID 66591120) has the molecular formula C28H42F3N3O3 and a molecular weight of 525.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate
PubChem CID66591120
Molecular FormulaC28H42F3N3O3
Molecular Weight525.66 g/mol
Exact Mass525.32
IUPAC Nametert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C(CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C28H42F3N3O3/c1-7-34(26(36)37-27(4,5)6)24(13-18(2)3)25(35)32-23-12-11-20-16-33(17-22(20)23)15-19-9-8-10-21(14-19)28(29,30)31/h8-10,14,18,20,22-24H,7,11-13,15-17H2,1-6H3,(H,32,35)/t20-,22+,23+,24?/m1/s1
InChIKeyMKECAIAEXWMIFB-JDMZLTFJSA-N
XLogP5.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate (CID 66591120) is tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)C(CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]21.
What is the InChIKey of tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate?
The InChIKey is MKECAIAEXWMIFB-JDMZLTFJSA-N. The full InChI is InChI=1S/C28H42F3N3O3/c1-7-34(26(36)37-27(4,5)6)24(13-18(2)3)25(35)32-23-12-11-20-16-33(17-22(20)23)15-19-9-8-10-21(14-19)28(29,30)31/h8-10,14,18,20,22-24H,7,11-13,15-17H2,1-6H3,(H,32,35)/t20-,22+,23+,24?/m1/s1.
What are the key properties of tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate?
tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate has a molecular weight of 525.66 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 66591120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).