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

C26H38F3N3O3 — CID 66590786

IUPACtert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)[C@@H](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/c1-16(2)22(31(6)24(34)35-25(3,4)5)23(33)30-21-12-9-18-14-32(15-20(18)21)13-17-7-10-19(11-8-17)26(27,28)29/h7-8,10-11,16,18,20-22H,9,12-15H2,1-6H3,(H,30,33)/t18-,20+,21+,22-/m0/s1
InChIKeyMMBRKIROFQHTOX-PDGJWGCVSA-N
MW497.60 g/mol
LogP4.92
Rot. Bonds6

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

tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 66590786) has the molecular formula C26H38F3N3O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
PubChem CID66590786
Molecular FormulaC26H38F3N3O3
Molecular Weight497.60 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)[C@@H](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/c1-16(2)22(31(6)24(34)35-25(3,4)5)23(33)30-21-12-9-18-14-32(15-20(18)21)13-17-7-10-19(11-8-17)26(27,28)29/h7-8,10-11,16,18,20-22H,9,12-15H2,1-6H3,(H,30,33)/t18-,20+,21+,22-/m0/s1
InChIKeyMMBRKIROFQHTOX-PDGJWGCVSA-N
XLogP4.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-propyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}pentanamide
CID 66590416
((S)-1-{(1S,3aR,6aS)-4,4-Difluoro-1-[1-((S)-1-phenyl-ethylaminooxalyl)-butylcarbamoyl]-hexahydro-cyclopenta[c]pyrrole-2-carbonyl}-2-methyl-propyl)-carbamic acid isopropyl ester
CID 44323060
propan-2-yl N-[(2S)-1-[(3S,3aS,6S,6aR)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44344835
2-ethyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 66590443
N2-methyl-N1-{(3aS,4R,6aR)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}-L-leucinamide
CID 66591069
Carbamic acid, [(1S)-1-[[(1S,3aS,6aR)-1-[[[1-[1,2-dioxo-2-[[(1S)-1-phenylethyl]amino]ethyl]butyl]amino]carbonyl]-4-fluorohexahydrocyclopenta[c]pyrrol-2(1H)-yl]carbonyl]-2-methylpropyl]-, 1-methylethyl ester
CID 511060
(S)-tert-butyl 2-((2,4-difluorobenzyl)carbamoyl)pyrrolidine-1-carboxylate
CID 50944121
tert-butyl (2S,3S)-2-[[(1S)-1-phenylethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 177853121
tert-butyl (2R,3R)-2-[[(1S)-1-phenylethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 177853122
Tert-butyl 2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 45860303
3-(S)-tert-Butoxycarbonylamino-4-(S)-fluoromethyl-N-[1-(R)-phenylethyl]-2-pyrrolidone
CID 10640613
tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate
CID 18762932

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 66590786) is tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC(C)[C@@H](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-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is MMBRKIROFQHTOX-PDGJWGCVSA-N. The full InChI is InChI=1S/C26H38F3N3O3/c1-16(2)22(31(6)24(34)35-25(3,4)5)23(33)30-21-12-9-18-14-32(15-20(18)21)13-17-7-10-19(11-8-17)26(27,28)29/h7-8,10-11,16,18,20-22H,9,12-15H2,1-6H3,(H,30,33)/t18-,20+,21+,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 497.60 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 66590786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).