[(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate

C20H32N2O5 — CID 87317460

IUPAC[(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
SMILESC=C/C=C/C(CC=C)OC(=O)N1CC[C@H](N(CCO)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H32N2O5/c1-6-8-10-17(9-7-2)26-18(24)21-12-11-16(15-21)22(13-14-23)19(25)27-20(3,4)5/h6-8,10,16-17,23H,1-2,9,11-15H2,3-5H3/b10-8+/t16-,17?/m0/s1
InChIKeyPNRXBNMLRJHXFT-FNPGKKEOSA-N
MW380.49 g/mol
LogP3.11
Rot. Bonds8

About [(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate

[(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 87317460) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID87317460
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name[(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
SMILESC=C/C=C/C(CC=C)OC(=O)N1CC[C@H](N(CCO)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H32N2O5/c1-6-8-10-17(9-7-2)26-18(24)21-12-11-16(15-21)22(13-14-23)19(25)27-20(3,4)5/h6-8,10,16-17,23H,1-2,9,11-15H2,3-5H3/b10-8+/t16-,17?/m0/s1
InChIKeyPNRXBNMLRJHXFT-FNPGKKEOSA-N
XLogP3.11
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of [(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate (CID 87317460) is [(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for [(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for [(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate is C=C/C=C/C(CC=C)OC(=O)N1CC[C@H](N(CCO)C(=O)OC(C)(C)C)C1.
What is the InChIKey of [(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is PNRXBNMLRJHXFT-FNPGKKEOSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-6-8-10-17(9-7-2)26-18(24)21-12-11-16(15-21)22(13-14-23)19(25)27-20(3,4)5/h6-8,10,16-17,23H,1-2,9,11-15H2,3-5H3/b10-8+/t16-,17?/m0/s1.
What are the key properties of [(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
[(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-octa-1,5,7-trien-4-yl] (3S)-3-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87317460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).