(2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid

C15H21NO4 — CID 88769135

IUPAC(2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid
SMILESC#CC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C15H21NO4/c1-5-10(13(18)15(2,3)4)9-12(17)16-8-6-7-11(16)14(19)20/h1,10-11H,6-9H2,2-4H3,(H,19,20)/t10?,11-/m0/s1
InChIKeyDHJCCNPDBAUQCQ-DTIOYNMSSA-N
MW279.34 g/mol
LogP1.32
Rot. Bonds4

About (2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 88769135) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid
PubChem CID88769135
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid
SMILESC#CC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C15H21NO4/c1-5-10(13(18)15(2,3)4)9-12(17)16-8-6-7-11(16)14(19)20/h1,10-11H,6-9H2,2-4H3,(H,19,20)/t10?,11-/m0/s1
InChIKeyDHJCCNPDBAUQCQ-DTIOYNMSSA-N
XLogP1.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-methoxycarbonylpent-4-ynoyl)pyrrolidine-2-carboxylic acid
CID 88767737
(2S)-1-[3-[(2-methylpropan-2-yl)oxy]pent-4-ynoyl]pyrrolidine-2-carboxylic acid
CID 88767691
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 10861156
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 70274252
1-(3-aminobutanoyl)piperidine-2-carboxylic acid
CID 61156814
1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43209800
(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 28777898
1-(prop-2-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61192237
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
1-[2-(2,2-dimethylpropanoylamino)acetyl]piperidine-2-carboxylic acid
CID 43356114

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid (CID 88769135) is (2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid is C#CC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DHJCCNPDBAUQCQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-10(13(18)15(2,3)4)9-12(17)16-8-6-7-11(16)14(19)20/h1,10-11H,6-9H2,2-4H3,(H,19,20)/t10?,11-/m0/s1.
What are the key properties of (2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-ethynyl-5,5-dimethyl-4-oxohexanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88769135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).