(2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal

C23H33NO2 — CID 11760059

IUPAC(2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal
SMILESCCCC[C@@H](C)C#CCN1CCC[C@H]1[C@](C)(C=O)OCc1ccccc1
InChIInChI=1S/C23H33NO2/c1-4-5-11-20(2)12-9-16-24-17-10-15-22(24)23(3,19-25)26-18-21-13-7-6-8-14-21/h6-8,13-14,19-20,22H,4-5,10-11,15-18H2,1-3H3/t20-,22+,23+/m1/s1
InChIKeyMTQQHEGTZNMSJB-PUHATCMVSA-N
MW355.52 g/mol
LogP4.45
Rot. Bonds9

About (2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal

(2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal (PubChem CID 11760059) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal.

Molecular Properties

Compound Name(2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal
PubChem CID11760059
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name(2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal
SMILESCCCC[C@@H](C)C#CCN1CCC[C@H]1[C@](C)(C=O)OCc1ccccc1
InChIInChI=1S/C23H33NO2/c1-4-5-11-20(2)12-9-16-24-17-10-15-22(24)23(3,19-25)26-18-21-13-7-6-8-14-21/h6-8,13-14,19-20,22H,4-5,10-11,15-18H2,1-3H3/t20-,22+,23+/m1/s1
InChIKeyMTQQHEGTZNMSJB-PUHATCMVSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2S)-1-[(E,4R)-2-iodo-4-methyloct-2-enyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal
CID 11123712
(2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal
CID 11146391
(2R)-2-[(2S)-1-[(E)-2-iodo-4-methylpent-2-enyl]piperidin-2-yl]-2-phenylmethoxypropanal
CID 11271002
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one
CID 101166702
(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one
CID 101166707
(3S,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one
CID 134919886
Benzyl 5-formyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 14649484
(4S,5R)-3-benzyloxycarbonyl-2,2-dimethyl-5-formyl-4-isobutyloxazolidine
CID 14649485
benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15107108
(4S,5RS)-3-benzyloxycarbonyl-4-cyclohexylmethyl-5-formyl-2,2-dimethyloxazolidine
CID 15107109
Benzyl 4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 19932674
acetaldehyde;(2S)-4-methoxy-1-methyl-2-(phenylmethoxymethyl)pyrrolidine
CID 53677853

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
The IUPAC name of (2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal (CID 11760059) is (2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal.
What is the SMILES notation for (2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
The canonical SMILES for (2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal is CCCC[C@@H](C)C#CCN1CCC[C@H]1[C@](C)(C=O)OCc1ccccc1.
What is the InChIKey of (2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
The InChIKey is MTQQHEGTZNMSJB-PUHATCMVSA-N. The full InChI is InChI=1S/C23H33NO2/c1-4-5-11-20(2)12-9-16-24-17-10-15-22(24)23(3,19-25)26-18-21-13-7-6-8-14-21/h6-8,13-14,19-20,22H,4-5,10-11,15-18H2,1-3H3/t20-,22+,23+/m1/s1.
What are the key properties of (2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
(2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal has a molecular weight of 355.52 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-1-[(4R)-4-methyloct-2-ynyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal is sourced from PubChem (CID 11760059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).