(2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid

C9H13NO3 — CID 57358451

IUPAC(2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid
SMILESCC=CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H13NO3/c1-2-4-8(11)10-6-3-5-7(10)9(12)13/h2,4,7H,3,5-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyBCJKJBJHVPCMTR-ZETCQYMHSA-N
MW183.21 g/mol
LogP0.64
Rot. Bonds2

About (2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid

(2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid (PubChem CID 57358451) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid
PubChem CID57358451
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid
SMILESCC=CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H13NO3/c1-2-4-8(11)10-6-3-5-7(10)9(12)13/h2,4,7H,3,5-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyBCJKJBJHVPCMTR-ZETCQYMHSA-N
XLogP0.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid (CID 57358451) is (2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid is CC=CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid?
The InChIKey is BCJKJBJHVPCMTR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-4-8(11)10-6-3-5-7(10)9(12)13/h2,4,7H,3,5-6H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid?
(2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57358451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).