(2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid

C8H11NO3 — CID 175095128

IUPAC(2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid
SMILESC=C(C=O)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C8H11NO3/c1-6(5-10)7-3-2-4-9(7)8(11)12/h5,7H,1-4H2,(H,11,12)/t7-/m0/s1
InChIKeyBNCBGNKXPRIHQD-ZETCQYMHSA-N
MW169.18 g/mol
LogP0.88
Rot. Bonds2

About (2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid

(2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid (PubChem CID 175095128) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid
PubChem CID175095128
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid
SMILESC=C(C=O)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C8H11NO3/c1-6(5-10)7-3-2-4-9(7)8(11)12/h5,7H,1-4H2,(H,11,12)/t7-/m0/s1
InChIKeyBNCBGNKXPRIHQD-ZETCQYMHSA-N
XLogP0.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.88
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid (CID 175095128) is (2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid is C=C(C=O)[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is BNCBGNKXPRIHQD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6(5-10)7-3-2-4-9(7)8(11)12/h5,7H,1-4H2,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid?
(2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175095128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).