tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C24H34FN3O3 — CID 66997254

IUPACtert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C24H34FN3O3/c1-24(2,3)31-23(30)28-14-18(25)11-21(28)22(29)26-20-10-9-17-13-27(15-19(17)20)12-16-7-5-4-6-8-16/h4-8,17-21H,9-15H2,1-3H3,(H,26,29)/t17-,18?,19+,20+,21?/m1/s1
InChIKeyGOAJVTZVWSEQSL-MFRDALKKSA-N
MW431.55 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 66997254) has the molecular formula C24H34FN3O3 and a molecular weight of 431.55 g/mol. Its IUPAC name is tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID66997254
Molecular FormulaC24H34FN3O3
Molecular Weight431.55 g/mol
Exact Mass431.26
IUPAC Nametert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C24H34FN3O3/c1-24(2,3)31-23(30)28-14-18(25)11-21(28)22(29)26-20-10-9-17-13-27(15-19(17)20)12-16-7-5-4-6-8-16/h4-8,17-21H,9-15H2,1-3H3,(H,26,29)/t17-,18?,19+,20+,21?/m1/s1
InChIKeyGOAJVTZVWSEQSL-MFRDALKKSA-N
XLogP3.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate
CID 124845023
tert-butyl N-[(3aS,4R,6aR)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 100895158
tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 90019724
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
[(3S)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-2,2-dimethylhexan-3-yl] carbamate
CID 66590966
[3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-2,2-dimethylhexan-3-yl] carbamate
CID 66590968
(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
CID 46213873
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 66997254) is tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is GOAJVTZVWSEQSL-MFRDALKKSA-N. The full InChI is InChI=1S/C24H34FN3O3/c1-24(2,3)31-23(30)28-14-18(25)11-21(28)22(29)26-20-10-9-17-13-27(15-19(17)20)12-16-7-5-4-6-8-16/h4-8,17-21H,9-15H2,1-3H3,(H,26,29)/t17-,18?,19+,20+,21?/m1/s1.
What are the key properties of tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 66997254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).