(2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde

C13H15NO2 — CID 88515757

IUPAC(2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde
SMILESC[C@H]1CCN(C(=O)c2ccccc2)[C@H]1C=O
InChIInChI=1S/C13H15NO2/c1-10-7-8-14(12(10)9-15)13(16)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyMKBLTCLEANLMFL-JQWIXIFHSA-N
MW217.27 g/mol
LogP1.74
Rot. Bonds2

About (2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde

(2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde (PubChem CID 88515757) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde
PubChem CID88515757
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde
SMILESC[C@H]1CCN(C(=O)c2ccccc2)[C@H]1C=O
InChIInChI=1S/C13H15NO2/c1-10-7-8-14(12(10)9-15)13(16)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyMKBLTCLEANLMFL-JQWIXIFHSA-N
XLogP1.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
(E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid
CID 67928151
(3R,5S)-7-[(2S,3R)-1-benzoyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 56990517
(3R,5S)-7-[(2R,3R)-1-benzoyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67928169
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
[(2S,4S,5R)-4-hydroxy-2,5-dimethylpiperidin-1-yl]-phenylmethanone
CID 7329928
2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid
CID 176721280
3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 102775649
[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 2532732
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-hydroxyphenyl)methanone
CID 102783565
(2-hydroxypiperidin-1-yl)-phenylmethanone
CID 14920288
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde (CID 88515757) is (2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde is C[C@H]1CCN(C(=O)c2ccccc2)[C@H]1C=O.
What is the InChIKey of (2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde?
The InChIKey is MKBLTCLEANLMFL-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10-7-8-14(12(10)9-15)13(16)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde?
(2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde has a molecular weight of 217.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 88515757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).