(2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal

C21H30INO2 — CID 11271002

IUPAC(2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal
SMILESCC(C)/C=C(/I)CN1CCCC[C@H]1[C@](C)(C=O)OCc1ccccc1
InChIInChI=1S/C21H30INO2/c1-17(2)13-19(22)14-23-12-8-7-11-20(23)21(3,16-24)25-15-18-9-5-4-6-10-18/h4-6,9-10,13,16-17,20H,7-8,11-12,14-15H2,1-3H3/b19-13+/t20-,21-/m0/s1
InChIKeyCMIGHDZZXFJYIL-YBUCYZLGSA-N
MW455.38 g/mol
LogP4.99
Rot. Bonds8

About (2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal

(2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal (PubChem CID 11271002) has the molecular formula C21H30INO2 and a molecular weight of 455.38 g/mol. Its IUPAC name is (2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal.

Molecular Properties

Compound Name(2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal
PubChem CID11271002
Molecular FormulaC21H30INO2
Molecular Weight455.38 g/mol
Exact Mass455.13
IUPAC Name(2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal
SMILESCC(C)/C=C(/I)CN1CCCC[C@H]1[C@](C)(C=O)OCc1ccccc1
InChIInChI=1S/C21H30INO2/c1-17(2)13-19(22)14-23-12-8-7-11-20(23)21(3,16-24)25-15-18-9-5-4-6-10-18/h4-6,9-10,13,16-17,20H,7-8,11-12,14-15H2,1-3H3/b19-13+/t20-,21-/m0/s1
InChIKeyCMIGHDZZXFJYIL-YBUCYZLGSA-N
XLogP4.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.99
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)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal?
The IUPAC name of (2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal (CID 11271002) is (2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal.
What is the SMILES notation for (2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal?
The canonical SMILES for (2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal is CC(C)/C=C(/I)CN1CCCC[C@H]1[C@](C)(C=O)OCc1ccccc1.
What is the InChIKey of (2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal?
The InChIKey is CMIGHDZZXFJYIL-YBUCYZLGSA-N. The full InChI is InChI=1S/C21H30INO2/c1-17(2)13-19(22)14-23-12-8-7-11-20(23)21(3,16-24)25-15-18-9-5-4-6-10-18/h4-6,9-10,13,16-17,20H,7-8,11-12,14-15H2,1-3H3/b19-13+/t20-,21-/m0/s1.
What are the key properties of (2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal?
(2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal has a molecular weight of 455.38 g/mol, XLogP of 4.99, 8 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)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal is sourced from PubChem (CID 11271002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).