(2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C10H17NO3 — CID 141291217

IUPAC(2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESC=CCC[C@H]1CC[C@@H](CO)N1C(=O)O
InChIInChI=1S/C10H17NO3/c1-2-3-4-8-5-6-9(7-12)11(8)10(13)14/h2,8-9,12H,1,3-7H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyPMGGULSLGBAKCW-IUCAKERBSA-N
MW199.25 g/mol
LogP1.46
Rot. Bonds4

About (2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid

(2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 141291217) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID141291217
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESC=CCC[C@H]1CC[C@@H](CO)N1C(=O)O
InChIInChI=1S/C10H17NO3/c1-2-3-4-8-5-6-9(7-12)11(8)10(13)14/h2,8-9,12H,1,3-7H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyPMGGULSLGBAKCW-IUCAKERBSA-N
XLogP1.46
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.46
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

1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 102184615
tert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
CID 18610697
tert-butyl (2S,5S)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 20648585
Tert-butyl 2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 22001336
[(Z)-octadec-9-enyl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44219218
tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate
CID 59552200
(2S,5S)-2-But-3-enyl-5-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 67092700
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
tert-butyl (2S)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093494
tert-butyl 2-[(1S)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
CID 70428553
tert-butyl (2S)-2-(1-hydroxypent-4-en-1-yl)pyrrolidine-1-carboxylate
CID 70428558
Tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 77224686

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 141291217) is (2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid is C=CCC[C@H]1CC[C@@H](CO)N1C(=O)O.
What is the InChIKey of (2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is PMGGULSLGBAKCW-IUCAKERBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-3-4-8-5-6-9(7-12)11(8)10(13)14/h2,8-9,12H,1,3-7H2,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of (2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 199.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141291217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).