tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C21H29F3N2O2 — CID 145315931

IUPACtert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H](NCc3ccc(C(F)(F)F)cc3)C[C@@]2(C)C1
InChIInChI=1S/C21H29F3N2O2/c1-19(2,3)28-18(27)26-12-16-9-17(10-20(16,4)13-26)25-11-14-5-7-15(8-6-14)21(22,23)24/h5-8,16-17,25H,9-13H2,1-4H3/t16-,17-,20+/m1/s1
InChIKeyRIBGRPRIUPZBOY-HLIPFELVSA-N
MW398.47 g/mol
LogP4.83
Rot. Bonds3

About tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 145315931) has the molecular formula C21H29F3N2O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID145315931
Molecular FormulaC21H29F3N2O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Nametert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H](NCc3ccc(C(F)(F)F)cc3)C[C@@]2(C)C1
InChIInChI=1S/C21H29F3N2O2/c1-19(2,3)28-18(27)26-12-16-9-17(10-20(16,4)13-26)25-11-14-5-7-15(8-6-14)21(22,23)24/h5-8,16-17,25H,9-13H2,1-4H3/t16-,17-,20+/m1/s1
InChIKeyRIBGRPRIUPZBOY-HLIPFELVSA-N
XLogP4.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,5S,6aS)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 146422919
tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 164557759
5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] (3aS,6aS)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720690
tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylate
CID 67507391
1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate
CID 146425858
tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate
CID 174333394
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
CID 146435077
tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166105257
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
(5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid
CID 59648064

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 145315931) is tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](NCc3ccc(C(F)(F)F)cc3)C[C@@]2(C)C1.
What is the InChIKey of tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is RIBGRPRIUPZBOY-HLIPFELVSA-N. The full InChI is InChI=1S/C21H29F3N2O2/c1-19(2,3)28-18(27)26-12-16-9-17(10-20(16,4)13-26)25-11-14-5-7-15(8-6-14)21(22,23)24/h5-8,16-17,25H,9-13H2,1-4H3/t16-,17-,20+/m1/s1.
What are the key properties of tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 145315931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).