(2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid

C7H9NO3 — CID 87961970

IUPAC(2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid
SMILESC#C[C@@H]1C[C@@H](O)CN1C(=O)O
InChIInChI=1S/C7H9NO3/c1-2-5-3-6(9)4-8(5)7(10)11/h1,5-6,9H,3-4H2,(H,10,11)/t5-,6-/m1/s1
InChIKeyRQKNBSLDJITKEA-PHDIDXHHSA-N
MW155.15 g/mol
LogP-0.27
Rot. Bonds

About (2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 87961970) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is (2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID87961970
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name(2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid
SMILESC#C[C@@H]1C[C@@H](O)CN1C(=O)O
InChIInChI=1S/C7H9NO3/c1-2-5-3-6(9)4-8(5)7(10)11/h1,5-6,9H,3-4H2,(H,10,11)/t5-,6-/m1/s1
InChIKeyRQKNBSLDJITKEA-PHDIDXHHSA-N
XLogP-0.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[(2R,4S)-2-ethynyl-4-hydroxypyrrolidin-1-yl]methanone
CID 170732129
2-ethynylpiperazine-1,4-dicarboxylic acid
CID 152758441
(2S,4R)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylic acid
CID 126509727
(2S,4R)-2-formyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 87590455
2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 66605152
(2S,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 66670441
4-ethynyl-2-methylpyrrolidine-1-carboxylic acid
CID 90317127
(2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 89466591
(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 175152885
(2R,4R)-4-hydroxy-2-(imino-λ3-iodanyl)pyrrolidine-1-carboxylic acid
CID 89010502
(2R,4R)-1-(but-3-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000148
(2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 141439107

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid (CID 87961970) is (2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid is C#C[C@@H]1C[C@@H](O)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is RQKNBSLDJITKEA-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H9NO3/c1-2-5-3-6(9)4-8(5)7(10)11/h1,5-6,9H,3-4H2,(H,10,11)/t5-,6-/m1/s1.
What are the key properties of (2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 155.15 g/mol, XLogP of -0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).