tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate

C17H27FN2O3 — CID 99825578

IUPACtert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C(=O)N1C[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C17H27FN2O3/c1-17(2,3)23-16(22)20-10-13(18)7-14(20)15(21)19-8-11-5-4-6-12(11)9-19/h11-14H,4-10H2,1-3H3/t11-,12-,13+,14-/m1/s1
InChIKeyLLYAXJIXRGYGEP-YIYPIFLZSA-N
MW326.41 g/mol
LogP2.59
Rot. Bonds1

About tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 99825578) has the molecular formula C17H27FN2O3 and a molecular weight of 326.41 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID99825578
Molecular FormulaC17H27FN2O3
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Nametert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C(=O)N1C[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C17H27FN2O3/c1-17(2,3)23-16(22)20-10-13(18)7-14(20)15(21)19-8-11-5-4-6-12(11)9-19/h11-14H,4-10H2,1-3H3/t11-,12-,13+,14-/m1/s1
InChIKeyLLYAXJIXRGYGEP-YIYPIFLZSA-N
XLogP2.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68811255
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53251305
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
(2S,5S)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 135393430
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 170263821

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate (CID 99825578) is tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C(=O)N1C[C@H]2CCC[C@@H]2C1.
What is the InChIKey of tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is LLYAXJIXRGYGEP-YIYPIFLZSA-N. The full InChI is InChI=1S/C17H27FN2O3/c1-17(2,3)23-16(22)20-10-13(18)7-14(20)15(21)19-8-11-5-4-6-12(11)9-19/h11-14H,4-10H2,1-3H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 326.41 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 99825578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).