(3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid

C8H13NO3 — CID 67969118

IUPAC(3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid
SMILESC=CC[C@H]1CN(C(=O)O)C[C@@H]1O
InChIInChI=1S/C8H13NO3/c1-2-3-6-4-9(8(11)12)5-7(6)10/h2,6-7,10H,1,3-5H2,(H,11,12)/t6-,7-/m0/s1
InChIKeyIJWIYSSYYZHTCD-BQBZGAKWSA-N
MW171.20 g/mol
LogP0.53
Rot. Bonds2

About (3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid

(3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid (PubChem CID 67969118) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid
PubChem CID67969118
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid
SMILESC=CC[C@H]1CN(C(=O)O)C[C@@H]1O
InChIInChI=1S/C8H13NO3/c1-2-3-6-4-9(8(11)12)5-7(6)10/h2,6-7,10H,1,3-5H2,(H,11,12)/t6-,7-/m0/s1
InChIKeyIJWIYSSYYZHTCD-BQBZGAKWSA-N
XLogP0.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.53
H-Bond Donors ≤ 52
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 (3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid (CID 67969118) is (3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid is C=CC[C@H]1CN(C(=O)O)C[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid?
The InChIKey is IJWIYSSYYZHTCD-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-6-4-9(8(11)12)5-7(6)10/h2,6-7,10H,1,3-5H2,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid?
(3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67969118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).