(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde

C9H13NO2 — CID 101071954

IUPAC(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde
SMILESC/C=C/C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C9H13NO2/c1-2-4-9(12)10-6-3-5-8(10)7-11/h2,4,7-8H,3,5-6H2,1H3/b4-2+/t8-/m0/s1
InChIKeyBERWSAPTCRKIRZ-KHVHVRLGSA-N
MW167.21 g/mol
LogP0.75
Rot. Bonds2

About (2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde

(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde (PubChem CID 101071954) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde
PubChem CID101071954
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde
SMILESC/C=C/C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C9H13NO2/c1-2-4-9(12)10-6-3-5-8(10)7-11/h2,4,7-8H,3,5-6H2,1H3/b4-2+/t8-/m0/s1
InChIKeyBERWSAPTCRKIRZ-KHVHVRLGSA-N
XLogP0.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.75
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

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 79029166
2-[1-[(E)-but-2-enoyl]piperidin-2-yl]acetic acid
CID 61010954
1-(2-methylpiperidin-1-yl)but-2-en-1-one
CID 78907190
1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
CID 14192042
1-butanoylpyrrolidine-2-carbaldehyde
CID 19783440
ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene
CID 142269082
1-but-2-enoyl-N-methylpyrrolidine-2-carboxamide
CID 78943698
1-(cyclohexanecarbonyl)pyrrolidine-2-carbaldehyde
CID 146358075
1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637
1-[(2R)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
CID 45113887
1-(1-ethylcyclopropanecarbonyl)pyrrolidine-2-carbaldehyde
CID 88907638
(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
CID 173434438

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde (CID 101071954) is (2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde is C/C=C/C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is BERWSAPTCRKIRZ-KHVHVRLGSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-4-9(12)10-6-3-5-8(10)7-11/h2,4,7-8H,3,5-6H2,1H3/b4-2+/t8-/m0/s1.
What are the key properties of (2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 167.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 101071954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).