(2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H17N3O4 — CID 167800233

IUPAC(2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)N=N1
InChIInChI=1S/C13H17N3O4/c1-2-3-5-13(14-15-13)6-4-11(18)16-8-9(17)7-10(16)12(19)20/h1,9-10,17H,3-8H2,(H,19,20)/t9-,10-/m0/s1
InChIKeyKLBPDMLHCOARPX-UWVGGRQHSA-N
MW279.30 g/mol
LogP0.39
Rot. Bonds6

About (2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 167800233) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID167800233
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)N=N1
InChIInChI=1S/C13H17N3O4/c1-2-3-5-13(14-15-13)6-4-11(18)16-8-9(17)7-10(16)12(19)20/h1,9-10,17H,3-8H2,(H,19,20)/t9-,10-/m0/s1
InChIKeyKLBPDMLHCOARPX-UWVGGRQHSA-N
XLogP0.39
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
(2R,4R)-1-(but-3-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000148
(2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 79286962
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621
4-hydroxy-1-[3-(propan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61157499
trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
(2S,4R)-4-hydroxy-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 30053802
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 167800233) is (2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is C#CCCC1(CCC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)N=N1.
What is the InChIKey of (2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KLBPDMLHCOARPX-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-3-5-13(14-15-13)6-4-11(18)16-8-9(17)7-10(16)12(19)20/h1,9-10,17H,3-8H2,(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167800233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).