(2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid

C12H17NO4 — CID 106224004

IUPAC(2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid
SMILESC#CC(CCC)NC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H17NO4/c1-3-5-8(4-2)13-11(14)9-6-7-10(17-9)12(15)16/h2,8-10H,3,5-7H2,1H3,(H,13,14)(H,15,16)/t8?,9-,10+/m0/s1
InChIKeyQKIDUIBYKZRHBB-CBMCFHRWSA-N
MW239.27 g/mol
LogP0.54
Rot. Bonds5

About (2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid

(2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 106224004) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID106224004
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid
SMILESC#CC(CCC)NC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H17NO4/c1-3-5-8(4-2)13-11(14)9-6-7-10(17-9)12(15)16/h2,8-10H,3,5-7H2,1H3,(H,13,14)(H,15,16)/t8?,9-,10+/m0/s1
InChIKeyQKIDUIBYKZRHBB-CBMCFHRWSA-N
XLogP0.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 106231891
N-hex-1-yn-3-ylcyclobutanecarboxamide
CID 103528729
N-hex-1-yn-3-yloxolane-3-carboxamide
CID 103528440
(2R,5S)-5-(1-methylsulfanylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102945718
N-hex-1-yn-3-ylpiperidine-3-carboxamide
CID 106230711
4-(aminomethyl)-N-hex-1-yn-3-ylcyclohexane-1-carboxamide
CID 106230552
4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide
CID 114161118
2-ethyl-N-hex-1-yn-3-yloxolane-3-carboxamide
CID 106228527
(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888
N-hex-1-yn-3-yl-3-methylpyrrolidine-2-carboxamide
CID 106230636
5-(1-cyclopropylpropan-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102688559

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid (CID 106224004) is (2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid is C#CC(CCC)NC(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is QKIDUIBYKZRHBB-CBMCFHRWSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-5-8(4-2)13-11(14)9-6-7-10(17-9)12(15)16/h2,8-10H,3,5-7H2,1H3,(H,13,14)(H,15,16)/t8?,9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid?
(2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 106224004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).