[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C31H46F3NO4 — CID 42637940

IUPAC[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H46F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(36)35-26-24-27(26)39-29(37)30(38-2,31(32,33)34)25-21-18-17-19-22-25/h10-11,17-19,21-22,26-27H,3-9,12-16,20,23-24H2,1-2H3,(H,35,36)/b11-10-/t26-,27+,30-/m1/s1
InChIKeyZRRSYJJJTQZSAR-ZYRYVOSKSA-N
MW553.71 g/mol
LogP7.93
Rot. Bonds20

About [(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 42637940) has the molecular formula C31H46F3NO4 and a molecular weight of 553.71 g/mol. Its IUPAC name is [(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID42637940
Molecular FormulaC31H46F3NO4
Molecular Weight553.71 g/mol
Exact Mass553.34
IUPAC Name[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H46F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(36)35-26-24-27(26)39-29(37)30(38-2,31(32,33)34)25-21-18-17-19-22-25/h10-11,17-19,21-22,26-27H,3-9,12-16,20,23-24H2,1-2H3,(H,35,36)/b11-10-/t26-,27+,30-/m1/s1
InChIKeyZRRSYJJJTQZSAR-ZYRYVOSKSA-N
XLogP7.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 42637940) is [(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ZRRSYJJJTQZSAR-ZYRYVOSKSA-N. The full InChI is InChI=1S/C31H46F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(36)35-26-24-27(26)39-29(37)30(38-2,31(32,33)34)25-21-18-17-19-22-25/h10-11,17-19,21-22,26-27H,3-9,12-16,20,23-24H2,1-2H3,(H,35,36)/b11-10-/t26-,27+,30-/m1/s1.
What are the key properties of [(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 553.71 g/mol, XLogP of 7.93, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 42637940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).