[(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

C27H37N3O5 — CID 70311069

IUPAC[(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCCCC(C)NCC(=O)N1C[C@H](OC(=O)N2Cc3cccc(C=C)c3C2)C[C@H]1C(=O)OC
InChIInChI=1S/C27H37N3O5/c1-5-7-8-9-11-19(3)28-15-25(31)30-17-22(14-24(30)26(32)34-4)35-27(33)29-16-21-13-10-12-20(6-2)23(21)18-29/h5-6,10,12-13,19,22,24,28H,1-2,7-9,11,14-18H2,3-4H3/t19?,22-,24+/m1/s1
InChIKeyZAASLDLMNPXWPZ-OJJHJGFESA-N
MW483.61 g/mol
LogP3.65
Rot. Bonds11

About [(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 70311069) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is [(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID70311069
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name[(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCCCC(C)NCC(=O)N1C[C@H](OC(=O)N2Cc3cccc(C=C)c3C2)C[C@H]1C(=O)OC
InChIInChI=1S/C27H37N3O5/c1-5-7-8-9-11-19(3)28-15-25(31)30-17-22(14-24(30)26(32)34-4)35-27(33)29-16-21-13-10-12-20(6-2)23(21)18-29/h5-6,10,12-13,19,22,24,28H,1-2,7-9,11,14-18H2,3-4H3/t19?,22-,24+/m1/s1
InChIKeyZAASLDLMNPXWPZ-OJJHJGFESA-N
XLogP3.65
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.65
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)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (CID 70311069) is [(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is C=CCCCCC(C)NCC(=O)N1C[C@H](OC(=O)N2Cc3cccc(C=C)c3C2)C[C@H]1C(=O)OC.
What is the InChIKey of [(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ZAASLDLMNPXWPZ-OJJHJGFESA-N. The full InChI is InChI=1S/C27H37N3O5/c1-5-7-8-9-11-19(3)28-15-25(31)30-17-22(14-24(30)26(32)34-4)35-27(33)29-16-21-13-10-12-20(6-2)23(21)18-29/h5-6,10,12-13,19,22,24,28H,1-2,7-9,11,14-18H2,3-4H3/t19?,22-,24+/m1/s1.
What are the key properties of [(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70311069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).