(2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C10H14N2O4 — CID 104861193

IUPAC(2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC#CCNC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C10H14N2O4/c1-2-3-4-11-10(16)12-6-7(13)5-8(12)9(14)15/h7-8,13H,4-6H2,1H3,(H,11,16)(H,14,15)/t7?,8-/m0/s1
InChIKeyGNGCIYNWMAMJIX-MQWKRIRWSA-N
MW226.23 g/mol
LogP-0.76
Rot. Bonds2

About (2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 104861193) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID104861193
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC#CCNC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C10H14N2O4/c1-2-3-4-11-10(16)12-6-7(13)5-8(12)9(14)15/h7-8,13H,4-6H2,1H3,(H,11,16)(H,14,15)/t7?,8-/m0/s1
InChIKeyGNGCIYNWMAMJIX-MQWKRIRWSA-N
XLogP-0.76
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104860996
4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 103995936
(2S,4S)-4-hydroxy-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714620
(2S,4R)-1-(butylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 27339570
(2S,4S)-4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104861012
(2R,4R)-1-(but-3-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000148
(2R,4R)-4-hydroxy-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79350873
(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714838
4-hydroxy-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79350874
(2R,4R)-1-(2-bromoprop-2-enylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104861258
(2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 83112729
(2S)-1-[2-(dimethylcarbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 83112160

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 104861193) is (2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is CC#CCNC(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is GNGCIYNWMAMJIX-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-3-4-11-10(16)12-6-7(13)5-8(12)9(14)15/h7-8,13H,4-6H2,1H3,(H,11,16)(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of -0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104861193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).