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]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C27H40F3N3O3 — CID 66590565

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]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)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/C27H40F3N3O3/c1-17(2)13-23(32(6)25(35)36-26(3,4)5)24(34)31-22-12-9-19-15-33(16-21(19)22)14-18-7-10-20(11-8-18)27(28,29)30/h7-8,10-11,17,19,21-23H,9,12-16H2,1-6H3,(H,31,34)/t19-,21+,22+,23-/m0/s1
InChIKeyXMLMNRZHOBTDDH-IZBOUPIGSA-N
MW511.63 g/mol
LogP5.31
Rot. Bonds7

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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 66590565) has the molecular formula C27H40F3N3O3 and a molecular weight of 511.63 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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID66590565
Molecular FormulaC27H40F3N3O3
Molecular Weight511.63 g/mol
Exact Mass511.30
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]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)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/C27H40F3N3O3/c1-17(2)13-23(32(6)25(35)36-26(3,4)5)24(34)31-22-12-9-19-15-33(16-21(19)22)14-18-7-10-20(11-8-18)27(28,29)30/h7-8,10-11,17,19,21-23H,9,12-16H2,1-6H3,(H,31,34)/t19-,21+,22+,23-/m0/s1
InChIKeyXMLMNRZHOBTDDH-IZBOUPIGSA-N
XLogP5.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.31
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]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate with MolForge

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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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 66590565) 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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CC(C)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]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is XMLMNRZHOBTDDH-IZBOUPIGSA-N. The full InChI is InChI=1S/C27H40F3N3O3/c1-17(2)13-23(32(6)25(35)36-26(3,4)5)24(34)31-22-12-9-19-15-33(16-21(19)22)14-18-7-10-20(11-8-18)27(28,29)30/h7-8,10-11,17,19,21-23H,9,12-16H2,1-6H3,(H,31,34)/t19-,21+,22+,23-/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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 511.63 g/mol, XLogP of 5.31, 7 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]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 66590565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).