tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate

C19H24ClF3N2O4S — CID 66590111

IUPACtert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@@H]21
InChIInChI=1S/C19H24ClF3N2O4S/c1-18(2,3)29-17(26)24-15-6-4-11-9-25(10-13(11)15)30(27,28)16-7-5-12(8-14(16)20)19(21,22)23/h5,7-8,11,13,15H,4,6,9-10H2,1-3H3,(H,24,26)/t11-,13+,15+/m1/s1
InChIKeyPOQKYGPCFFCILY-ZLDLUXBVSA-N
MW468.93 g/mol
LogP4.28
Rot. Bonds3

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

tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate (PubChem CID 66590111) has the molecular formula C19H24ClF3N2O4S and a molecular weight of 468.93 g/mol. Its IUPAC name is tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
PubChem CID66590111
Molecular FormulaC19H24ClF3N2O4S
Molecular Weight468.93 g/mol
Exact Mass468.11
IUPAC Nametert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@@H]21
InChIInChI=1S/C19H24ClF3N2O4S/c1-18(2,3)29-17(26)24-15-6-4-11-9-25(10-13(11)15)30(27,28)16-7-5-12(8-14(16)20)19(21,22)23/h5,7-8,11,13,15H,4,6,9-10H2,1-3H3,(H,24,26)/t11-,13+,15+/m1/s1
InChIKeyPOQKYGPCFFCILY-ZLDLUXBVSA-N
XLogP4.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide
CID 67415385
[(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66591015
tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate
CID 91135527
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104156
tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 66591172
tert-butyl N-[1-[[(3aR,4R,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590238
tert-butyl 2-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66590187
tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590455
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590885
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[1-[[(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590970
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 66591209

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate (CID 66590111) is tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@@H]21.
What is the InChIKey of tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The InChIKey is POQKYGPCFFCILY-ZLDLUXBVSA-N. The full InChI is InChI=1S/C19H24ClF3N2O4S/c1-18(2,3)29-17(26)24-15-6-4-11-9-25(10-13(11)15)30(27,28)16-7-5-12(8-14(16)20)19(21,22)23/h5,7-8,11,13,15H,4,6,9-10H2,1-3H3,(H,24,26)/t11-,13+,15+/m1/s1.
What are the key properties of tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate has a molecular weight of 468.93 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate is sourced from PubChem (CID 66590111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).