[(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

C26H33F2N3O5 — CID 70311702

IUPAC[(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCCC(F)(F)CNCC(=O)N1C[C@H](OC(=O)N2Cc3cccc(C=C)c3C2)C[C@H]1C(=O)OC
InChIInChI=1S/C26H33F2N3O5/c1-4-6-7-11-26(27,28)17-29-13-23(32)31-15-20(12-22(31)24(33)35-3)36-25(34)30-14-19-10-8-9-18(5-2)21(19)16-30/h4-5,8-10,20,22,29H,1-2,6-7,11-17H2,3H3/t20-,22+/m1/s1
InChIKeyFIFBSMOWRGRKCE-IRLDBZIGSA-N
MW505.56 g/mol
LogP3.51
Rot. Bonds11

About [(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 70311702) has the molecular formula C26H33F2N3O5 and a molecular weight of 505.56 g/mol. Its IUPAC name is [(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID70311702
Molecular FormulaC26H33F2N3O5
Molecular Weight505.56 g/mol
Exact Mass505.24
IUPAC Name[(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCCC(F)(F)CNCC(=O)N1C[C@H](OC(=O)N2Cc3cccc(C=C)c3C2)C[C@H]1C(=O)OC
InChIInChI=1S/C26H33F2N3O5/c1-4-6-7-11-26(27,28)17-29-13-23(32)31-15-20(12-22(31)24(33)35-3)36-25(34)30-14-19-10-8-9-18(5-2)21(19)16-30/h4-5,8-10,20,22,29H,1-2,6-7,11-17H2,3H3/t20-,22+/m1/s1
InChIKeyFIFBSMOWRGRKCE-IRLDBZIGSA-N
XLogP3.51
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (CID 70311702) is [(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is C=CCCCC(F)(F)CNCC(=O)N1C[C@H](OC(=O)N2Cc3cccc(C=C)c3C2)C[C@H]1C(=O)OC.
What is the InChIKey of [(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FIFBSMOWRGRKCE-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H33F2N3O5/c1-4-6-7-11-26(27,28)17-29-13-23(32)31-15-20(12-22(31)24(33)35-3)36-25(34)30-14-19-10-8-9-18(5-2)21(19)16-30/h4-5,8-10,20,22,29H,1-2,6-7,11-17H2,3H3/t20-,22+/m1/s1.
What are the key properties of [(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 505.56 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70311702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).