(3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid

C9H15NO3 — CID 154064325

IUPAC(3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid
SMILESC=CCC(O)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C9H15NO3/c1-2-3-8(11)7-4-5-10(6-7)9(12)13/h2,7-8,11H,1,3-6H2,(H,12,13)/t7-,8?/m0/s1
InChIKeyYFPRQIPIENWTDB-JAMMHHFISA-N
MW185.22 g/mol
LogP0.92
Rot. Bonds3

About (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid

(3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid (PubChem CID 154064325) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid
PubChem CID154064325
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid
SMILESC=CCC(O)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C9H15NO3/c1-2-3-8(11)7-4-5-10(6-7)9(12)13/h2,7-8,11H,1,3-6H2,(H,12,13)/t7-,8?/m0/s1
InChIKeyYFPRQIPIENWTDB-JAMMHHFISA-N
XLogP0.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
CID 59536652
prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490
3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid
CID 172776765
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
4-[2-(ethylamino)-1-hydroxyethyl]piperidine-1-carboxylic acid
CID 129053752
4-(2,3-dihydroxypropyl)piperidine-1-carboxylic acid
CID 68759598
4-[(2S)-2,3-dihydroxypropyl]piperidine-1-carboxylic acid
CID 156506776
tert-butyl 3-[1-(methylamino)but-3-enyl]pyrrolidine-1-carboxylate
CID 107092236
1-[4-(1-aminoethyl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one;hydrochloride
CID 119517747
1-(3-bicyclo[3.1.0]hexanyl)but-3-en-1-ol
CID 115778669
1-(3-ethylcyclopentyl)but-3-en-1-ol
CID 65409759
benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 143016187

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid (CID 154064325) is (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid is C=CCC(O)[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid?
The InChIKey is YFPRQIPIENWTDB-JAMMHHFISA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-3-8(11)7-4-5-10(6-7)9(12)13/h2,7-8,11H,1,3-6H2,(H,12,13)/t7-,8?/m0/s1.
What are the key properties of (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid?
(3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154064325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).