[(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]-methylcarbamic acid

C22H30F3N3O3 — CID 66590557

IUPAC[(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]-methylcarbamic acid
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)O
InChIInChI=1S/C22H30F3N3O3/c1-13(2)19(27(3)21(30)31)20(29)26-18-9-6-15-11-28(12-17(15)18)10-14-4-7-16(8-5-14)22(23,24)25/h4-5,7-8,13,15,17-19H,6,9-12H2,1-3H3,(H,26,29)(H,30,31)/t15-,17+,18+,19-/m0/s1
InChIKeyRFNFKFYVJQVJIS-AITUJVMLSA-N
MW441.49 g/mol
LogP3.67
Rot. Bonds6

About [(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]-methylcarbamic acid

[(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]-methylcarbamic acid (PubChem CID 66590557) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is [(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]-methylcarbamic acid.

Molecular Properties

Compound Name[(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]-methylcarbamic acid
PubChem CID66590557
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name[(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]-methylcarbamic acid
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)O
InChIInChI=1S/C22H30F3N3O3/c1-13(2)19(27(3)21(30)31)20(29)26-18-9-6-15-11-28(12-17(15)18)10-14-4-7-16(8-5-14)22(23,24)25/h4-5,7-8,13,15,17-19H,6,9-12H2,1-3H3,(H,26,29)(H,30,31)/t15-,17+,18+,19-/m0/s1
InChIKeyRFNFKFYVJQVJIS-AITUJVMLSA-N
XLogP3.67
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(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]-methylcarbamic acid 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
N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}cyclopentanecarboxamide
CID 46213688
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
5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201461
2-(2,5-dioxopyrrolidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 118729028
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 118729039
CID 25199557
CID 25199557
N-cyclopentyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanamide
CID 42888820
(4R)-N,1-diisopropyl-4-{[4-(trifluoromethyl)benzyl]amino}-L-prolinamide
CID 45180832
(3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one
CID 129481601
(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 25173500

Frequently Asked Questions

What is the IUPAC name of [(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]-methylcarbamic acid?
The IUPAC name of [(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]-methylcarbamic acid (CID 66590557) is [(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]-methylcarbamic acid.
What is the SMILES notation for [(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]-methylcarbamic acid?
The canonical SMILES for [(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]-methylcarbamic acid 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)O.
What is the InChIKey of [(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]-methylcarbamic acid?
The InChIKey is RFNFKFYVJQVJIS-AITUJVMLSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c1-13(2)19(27(3)21(30)31)20(29)26-18-9-6-15-11-28(12-17(15)18)10-14-4-7-16(8-5-14)22(23,24)25/h4-5,7-8,13,15,17-19H,6,9-12H2,1-3H3,(H,26,29)(H,30,31)/t15-,17+,18+,19-/m0/s1.
What are the key properties of [(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]-methylcarbamic acid?
[(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]-methylcarbamic acid has a molecular weight of 441.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-methylcarbamic acid is sourced from PubChem (CID 66590557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).