methyl 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-hydroxypropanoate

C26H34F2N2O5 — CID 18642612

IUPACmethyl 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-hydroxypropanoate
SMILESCOC(=O)C(F)(F)C(O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C26H34F2N2O5/c1-35-25(34)26(27,28)23(32)20-13-7-15-29(20)24(33)21-16-18-11-6-12-19(18)30(21)22(31)14-5-10-17-8-3-2-4-9-17/h2-4,8-9,18-21,23,32H,5-7,10-16H2,1H3/t18-,19-,20-,21-,23?/m0/s1
InChIKeyDUEFYRVHZDIQNH-LSLDVHGISA-N
MW492.56 g/mol
LogP2.94
Rot. Bonds8

About methyl 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-hydroxypropanoate

methyl 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-hydroxypropanoate (PubChem CID 18642612) has the molecular formula C26H34F2N2O5 and a molecular weight of 492.56 g/mol. Its IUPAC name is methyl 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-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 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-hydroxypropanoate
PubChem CID18642612
Molecular FormulaC26H34F2N2O5
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Namemethyl 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-hydroxypropanoate
SMILESCOC(=O)C(F)(F)C(O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C26H34F2N2O5/c1-35-25(34)26(27,28)23(32)20-13-7-15-29(20)24(33)21-16-18-11-6-12-19(18)30(21)22(31)14-5-10-17-8-3-2-4-9-17/h2-4,8-9,18-21,23,32H,5-7,10-16H2,1H3/t18-,19-,20-,21-,23?/m0/s1
InChIKeyDUEFYRVHZDIQNH-LSLDVHGISA-N
XLogP2.94
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 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-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-hydroxypropanoate?
The IUPAC name of methyl 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-hydroxypropanoate (CID 18642612) is methyl 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-hydroxypropanoate.
What is the SMILES notation for methyl 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-hydroxypropanoate?
The canonical SMILES for methyl 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-hydroxypropanoate is COC(=O)C(F)(F)C(O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1.
What is the InChIKey of methyl 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-hydroxypropanoate?
The InChIKey is DUEFYRVHZDIQNH-LSLDVHGISA-N. The full InChI is InChI=1S/C26H34F2N2O5/c1-35-25(34)26(27,28)23(32)20-13-7-15-29(20)24(33)21-16-18-11-6-12-19(18)30(21)22(31)14-5-10-17-8-3-2-4-9-17/h2-4,8-9,18-21,23,32H,5-7,10-16H2,1H3/t18-,19-,20-,21-,23?/m0/s1.
What are the key properties of methyl 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-hydroxypropanoate?
methyl 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-hydroxypropanoate has a molecular weight of 492.56 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-hydroxypropanoate is sourced from PubChem (CID 18642612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).