(2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal

C23H34INO2 — CID 11123712

IUPAC(2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal
SMILESCCCC[C@@H](C)/C=C(/I)CN1CCC[C@H]1[C@](C)(C=O)OCc1ccccc1
InChIInChI=1S/C23H34INO2/c1-4-5-10-19(2)15-21(24)16-25-14-9-13-22(25)23(3,18-26)27-17-20-11-7-6-8-12-20/h6-8,11-12,15,18-19,22H,4-5,9-10,13-14,16-17H2,1-3H3/b21-15+/t19-,22+,23+/m1/s1
InChIKeyXNNWXQGQOKKDOY-GHFZRVEBSA-N
MW483.43 g/mol
LogP5.77
Rot. Bonds11

About (2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal

(2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal (PubChem CID 11123712) has the molecular formula C23H34INO2 and a molecular weight of 483.43 g/mol. Its IUPAC name is (2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal.

Molecular Properties

Compound Name(2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal
PubChem CID11123712
Molecular FormulaC23H34INO2
Molecular Weight483.43 g/mol
Exact Mass483.16
IUPAC Name(2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal
SMILESCCCC[C@@H](C)/C=C(/I)CN1CCC[C@H]1[C@](C)(C=O)OCc1ccccc1
InChIInChI=1S/C23H34INO2/c1-4-5-10-19(2)15-21(24)16-25-14-9-13-22(25)23(3,18-26)27-17-20-11-7-6-8-12-20/h6-8,11-12,15,18-19,22H,4-5,9-10,13-14,16-17H2,1-3H3/b21-15+/t19-,22+,23+/m1/s1
InChIKeyXNNWXQGQOKKDOY-GHFZRVEBSA-N
XLogP5.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
The IUPAC name of (2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal (CID 11123712) is (2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal.
What is the SMILES notation for (2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
The canonical SMILES for (2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal is CCCC[C@@H](C)/C=C(/I)CN1CCC[C@H]1[C@](C)(C=O)OCc1ccccc1.
What is the InChIKey of (2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
The InChIKey is XNNWXQGQOKKDOY-GHFZRVEBSA-N. The full InChI is InChI=1S/C23H34INO2/c1-4-5-10-19(2)15-21(24)16-25-14-9-13-22(25)23(3,18-26)27-17-20-11-7-6-8-12-20/h6-8,11-12,15,18-19,22H,4-5,9-10,13-14,16-17H2,1-3H3/b21-15+/t19-,22+,23+/m1/s1.
What are the key properties of (2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
(2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal has a molecular weight of 483.43 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal is sourced from PubChem (CID 11123712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).