(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde

C8H11NO2 — CID 166115678

IUPAC(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde
SMILESC=CC(=O)N1CC[C@H](C=O)C1
InChIInChI=1S/C8H11NO2/c1-2-8(11)9-4-3-7(5-9)6-10/h2,6-7H,1,3-5H2/t7-/m0/s1
InChIKeyPTGAGFRDQFIRRH-ZETCQYMHSA-N
MW153.18 g/mol
LogP0.22
Rot. Bonds2

About (3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde

(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde (PubChem CID 166115678) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde
PubChem CID166115678
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde
SMILESC=CC(=O)N1CC[C@H](C=O)C1
InChIInChI=1S/C8H11NO2/c1-2-8(11)9-4-3-7(5-9)6-10/h2,6-7H,1,3-5H2/t7-/m0/s1
InChIKeyPTGAGFRDQFIRRH-ZETCQYMHSA-N
XLogP0.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-acetylpyrrolidine-3-carbaldehyde
CID 93496150
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
CID 112567977
3-formyl-N-methylpyrrolidine-1-carboxamide
CID 90692240
1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 177022778
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamic acid
CID 155344249
1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093114
1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one
CID 166406902
1-[3-methyl-4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 176981883
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377

Frequently Asked Questions

What is the IUPAC name of (3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde?
The IUPAC name of (3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde (CID 166115678) is (3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde?
The canonical SMILES for (3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde is C=CC(=O)N1CC[C@H](C=O)C1.
What is the InChIKey of (3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde?
The InChIKey is PTGAGFRDQFIRRH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-8(11)9-4-3-7(5-9)6-10/h2,6-7H,1,3-5H2/t7-/m0/s1.
What are the key properties of (3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde?
(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde has a molecular weight of 153.18 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 166115678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).