tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate

C47H81NO6 — CID 86682226

IUPACtert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C47H81NO6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(49)52-40-42-38-48(46(51)54-47(3,4)5)39-43(42)41-53-45(50)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-43H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-,43-/m0/s1
InChIKeyXYHSPPVXRHFORD-CXFNXFPXSA-N
MW756.17 g/mol
LogP13.18
Rot. Bonds32

About tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 86682226) has the molecular formula C47H81NO6 and a molecular weight of 756.17 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID86682226
Molecular FormulaC47H81NO6
Molecular Weight756.17 g/mol
Exact Mass755.61
IUPAC Nametert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C47H81NO6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(49)52-40-42-38-48(46(51)54-47(3,4)5)39-43(42)41-53-45(50)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-43H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-,43-/m0/s1
InChIKeyXYHSPPVXRHFORD-CXFNXFPXSA-N
XLogP13.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.17
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate (CID 86682226) is tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1COC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is XYHSPPVXRHFORD-CXFNXFPXSA-N. The full InChI is InChI=1S/C47H81NO6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(49)52-40-42-38-48(46(51)54-47(3,4)5)39-43(42)41-53-45(50)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-43H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-,43-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 756.17 g/mol, XLogP of 13.18, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86682226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).