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

C26H38F3N3O3 — CID 66590250

IUPACtert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCCC(C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38F3N3O3/c1-6-7-22(31(5)24(34)35-25(2,3)4)23(33)30-21-13-10-18-15-32(16-20(18)21)14-17-8-11-19(12-9-17)26(27,28)29/h8-9,11-12,18,20-22H,6-7,10,13-16H2,1-5H3,(H,30,33)/t18-,20+,21+,22?/m0/s1
InChIKeyVUWSBZBQONIECP-JKCSXKQMSA-N
MW497.60 g/mol
LogP5.07
Rot. Bonds7

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

tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 66590250) has the molecular formula C26H38F3N3O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID66590250
Molecular FormulaC26H38F3N3O3
Molecular Weight497.60 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCCC(C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38F3N3O3/c1-6-7-22(31(5)24(34)35-25(2,3)4)23(33)30-21-13-10-18-15-32(16-20(18)21)14-17-8-11-19(12-9-17)26(27,28)29/h8-9,11-12,18,20-22H,6-7,10,13-16H2,1-5H3,(H,30,33)/t18-,20+,21+,22?/m0/s1
InChIKeyVUWSBZBQONIECP-JKCSXKQMSA-N
XLogP5.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate (CID 66590250) is tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate is CCCC(C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is VUWSBZBQONIECP-JKCSXKQMSA-N. The full InChI is InChI=1S/C26H38F3N3O3/c1-6-7-22(31(5)24(34)35-25(2,3)4)23(33)30-21-13-10-18-15-32(16-20(18)21)14-17-8-11-19(12-9-17)26(27,28)29/h8-9,11-12,18,20-22H,6-7,10,13-16H2,1-5H3,(H,30,33)/t18-,20+,21+,22?/m0/s1.
What are the key properties of tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 497.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 66590250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).