(3S)-1-acetylpyrrolidine-3-carbaldehyde

C7H11NO2 — CID 93496150

IUPAC(3S)-1-acetylpyrrolidine-3-carbaldehyde
SMILESCC(=O)N1CC[C@H](C=O)C1
InChIInChI=1S/C7H11NO2/c1-6(10)8-3-2-7(4-8)5-9/h5,7H,2-4H2,1H3/t7-/m0/s1
InChIKeyCPNWBLATBKISDJ-ZETCQYMHSA-N
MW141.17 g/mol
LogP0.05
Rot. Bonds1

About (3S)-1-acetylpyrrolidine-3-carbaldehyde

(3S)-1-acetylpyrrolidine-3-carbaldehyde (PubChem CID 93496150) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (3S)-1-acetylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-1-acetylpyrrolidine-3-carbaldehyde
PubChem CID93496150
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(3S)-1-acetylpyrrolidine-3-carbaldehyde
SMILESCC(=O)N1CC[C@H](C=O)C1
InChIInChI=1S/C7H11NO2/c1-6(10)8-3-2-7(4-8)5-9/h5,7H,2-4H2,1H3/t7-/m0/s1
InChIKeyCPNWBLATBKISDJ-ZETCQYMHSA-N
XLogP0.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.05
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

(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde
CID 166115678
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
1-[(3R)-3-bromopyrrolidin-1-yl]ethanone
CID 66569138
ethene;1-(3-methylpyrrolidin-1-yl)ethanone
CID 177026606
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
(3R,4S)-1-acetyl-4-formylpiperidine-3-carbohydrazide
CID 90130895
1-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502
1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone
CID 130400151
1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]ethanone
CID 129394019
1-[(3R)-3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 172646265
1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]ethanone
CID 90251705

Frequently Asked Questions

What is the IUPAC name of (3S)-1-acetylpyrrolidine-3-carbaldehyde?
The IUPAC name of (3S)-1-acetylpyrrolidine-3-carbaldehyde (CID 93496150) is (3S)-1-acetylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3S)-1-acetylpyrrolidine-3-carbaldehyde?
The canonical SMILES for (3S)-1-acetylpyrrolidine-3-carbaldehyde is CC(=O)N1CC[C@H](C=O)C1.
What is the InChIKey of (3S)-1-acetylpyrrolidine-3-carbaldehyde?
The InChIKey is CPNWBLATBKISDJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(10)8-3-2-7(4-8)5-9/h5,7H,2-4H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-1-acetylpyrrolidine-3-carbaldehyde?
(3S)-1-acetylpyrrolidine-3-carbaldehyde has a molecular weight of 141.17 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-acetylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 93496150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).