(2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde

C15H19NO2 — CID 59910953

IUPAC(2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde
SMILESCC(=O)[C@H]1C[C@@H](C)[C@H](C=O)N1Cc1ccccc1
InChIInChI=1S/C15H19NO2/c1-11-8-14(12(2)18)16(15(11)10-17)9-13-6-4-3-5-7-13/h3-7,10-11,14-15H,8-9H2,1-2H3/t11-,14-,15+/m1/s1
InChIKeyJGTXNQDVRGVRMJ-DFBGVHRSSA-N
MW245.32 g/mol
LogP2.05
Rot. Bonds4

About (2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde

(2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde (PubChem CID 59910953) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde
PubChem CID59910953
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde
SMILESCC(=O)[C@H]1C[C@@H](C)[C@H](C=O)N1Cc1ccccc1
InChIInChI=1S/C15H19NO2/c1-11-8-14(12(2)18)16(15(11)10-17)9-13-6-4-3-5-7-13/h3-7,10-11,14-15H,8-9H2,1-2H3/t11-,14-,15+/m1/s1
InChIKeyJGTXNQDVRGVRMJ-DFBGVHRSSA-N
XLogP2.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-methylazetidine-2-carbaldehyde
CID 59908727
(2R,4S,5S)-1-benzyl-5-ethenylpyrrolidine-2,4-dicarboxylic acid
CID 152761596
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
1-benzyl-3-methylpiperidine-2-carbaldehyde
CID 100994967
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate
CID 12042087
2-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-2-yl)acetic acid
CID 83489066
(5S)-4-benzyl-5-(2-hydroxyethyl)-2-methylmorpholine-3-carbaldehyde
CID 174783226
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde (CID 59910953) is (2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde is CC(=O)[C@H]1C[C@@H](C)[C@H](C=O)N1Cc1ccccc1.
What is the InChIKey of (2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde?
The InChIKey is JGTXNQDVRGVRMJ-DFBGVHRSSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11-8-14(12(2)18)16(15(11)10-17)9-13-6-4-3-5-7-13/h3-7,10-11,14-15H,8-9H2,1-2H3/t11-,14-,15+/m1/s1.
What are the key properties of (2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde?
(2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde has a molecular weight of 245.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 59910953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).