(3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid

C8H11NO3 — CID 7046175

IUPAC(3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCN1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C8H11NO3/c1-2-3-9-5-6(8(11)12)4-7(9)10/h2,6H,1,3-5H2,(H,11,12)/t6-/m0/s1
InChIKeyNQPNARIZMOTIPS-LURJTMIESA-N
MW169.18 g/mol
LogP0.11
Rot. Bonds3

About (3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid

(3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid (PubChem CID 7046175) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
PubChem CID7046175
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCN1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C8H11NO3/c1-2-3-9-5-6(8(11)12)4-7(9)10/h2,6H,1,3-5H2,(H,11,12)/t6-/m0/s1
InChIKeyNQPNARIZMOTIPS-LURJTMIESA-N
XLogP0.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid (CID 7046175) is (3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid is C=CCN1C[C@@H](C(=O)O)CC1=O.
What is the InChIKey of (3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
The InChIKey is NQPNARIZMOTIPS-LURJTMIESA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-3-9-5-6(8(11)12)4-7(9)10/h2,6H,1,3-5H2,(H,11,12)/t6-/m0/s1.
What are the key properties of (3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
(3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 7046175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).