3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid

C25H32F2N2O5 — CID 18642604

IUPAC3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid
SMILESO=C([C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C25H32F2N2O5/c26-25(27,24(33)34)22(31)19-12-6-14-28(19)23(32)20-15-17-10-5-11-18(17)29(20)21(30)13-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-20,22,31H,4-6,9-15H2,(H,33,34)/t17-,18-,19-,20-,22?/m0/s1
InChIKeyLFSYCMNHYWVOMW-VMFLAXOASA-N
MW478.54 g/mol
LogP2.85
Rot. Bonds8

About 3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid

3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 18642604) has the molecular formula C25H32F2N2O5 and a molecular weight of 478.54 g/mol. Its IUPAC name is 3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID18642604
Molecular FormulaC25H32F2N2O5
Molecular Weight478.54 g/mol
Exact Mass478.23
IUPAC Name3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid
SMILESO=C([C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C25H32F2N2O5/c26-25(27,24(33)34)22(31)19-12-6-14-28(19)23(32)20-15-17-10-5-11-18(17)29(20)21(30)13-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-20,22,31H,4-6,9-15H2,(H,33,34)/t17-,18-,19-,20-,22?/m0/s1
InChIKeyLFSYCMNHYWVOMW-VMFLAXOASA-N
XLogP2.85
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid (CID 18642604) is 3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid is O=C([C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1C(O)C(F)(F)C(=O)O.
What is the InChIKey of 3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is LFSYCMNHYWVOMW-VMFLAXOASA-N. The full InChI is InChI=1S/C25H32F2N2O5/c26-25(27,24(33)34)22(31)19-12-6-14-28(19)23(32)20-15-17-10-5-11-18(17)29(20)21(30)13-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-20,22,31H,4-6,9-15H2,(H,33,34)/t17-,18-,19-,20-,22?/m0/s1.
What are the key properties of 3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid?
3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 478.54 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(2S,3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 18642604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).