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

C25H38FN3O3 — CID 66996644

IUPACtert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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(c3ccccc3F)C[C@@H]21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38FN3O3/c1-16(2)13-22(28(6)24(31)32-25(3,4)5)23(30)27-20-12-11-17-14-29(15-18(17)20)21-10-8-7-9-19(21)26/h7-10,16-18,20,22H,11-15H2,1-6H3,(H,27,30)/t17-,18+,20+,22+/m1/s1
InChIKeyRGHSNFNLICAMFZ-RQIDZSJNSA-N
MW447.60 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 66996644) has the molecular formula C25H38FN3O3 and a molecular weight of 447.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID66996644
Molecular FormulaC25H38FN3O3
Molecular Weight447.60 g/mol
Exact Mass447.29
IUPAC Nametert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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(c3ccccc3F)C[C@@H]21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38FN3O3/c1-16(2)13-22(28(6)24(31)32-25(3,4)5)23(30)27-20-12-11-17-14-29(15-18(17)20)21-10-8-7-9-19(21)26/h7-10,16-18,20,22H,11-15H2,1-6H3,(H,27,30)/t17-,18+,20+,22+/m1/s1
InChIKeyRGHSNFNLICAMFZ-RQIDZSJNSA-N
XLogP4.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 66996644) is tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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(c3ccccc3F)C[C@@H]21)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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 RGHSNFNLICAMFZ-RQIDZSJNSA-N. The full InChI is InChI=1S/C25H38FN3O3/c1-16(2)13-22(28(6)24(31)32-25(3,4)5)23(30)27-20-12-11-17-14-29(15-18(17)20)21-10-8-7-9-19(21)26/h7-10,16-18,20,22H,11-15H2,1-6H3,(H,27,30)/t17-,18+,20+,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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 447.60 g/mol, XLogP of 4.44, 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-[[(3aR,4S,6aS)-2-(2-fluorophenyl)-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 66996644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).