5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid

C12H19NO3 — CID 106231891

IUPAC5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid
SMILESC#CC(CCC)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C12H19NO3/c1-3-5-9(4-2)13-8-10-6-7-11(16-10)12(14)15/h2,9-11,13H,3,5-8H2,1H3,(H,14,15)
InChIKeyANTLZBBTHPKEQK-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.01
Rot. Bonds6

About 5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid

5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid (PubChem CID 106231891) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid
PubChem CID106231891
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid
SMILESC#CC(CCC)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C12H19NO3/c1-3-5-9(4-2)13-8-10-6-7-11(16-10)12(14)15/h2,9-11,13H,3,5-8H2,1H3,(H,14,15)
InChIKeyANTLZBBTHPKEQK-UHFFFAOYSA-N
XLogP1.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.01
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

(2R,5S)-5-(hex-1-yn-3-ylcarbamoyl)oxolane-2-carboxylic acid
CID 106224004
5-[(2-hydroxypentylamino)methyl]oxolane-2-carboxylic acid
CID 103268448
5-[(1-cyclopropylethylamino)methyl]oxolane-2-carboxylic acid
CID 103238552
5-[(4-hydroxypentan-2-ylamino)methyl]oxolane-2-carboxylic acid
CID 103263714
5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid
CID 103266114
5-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]oxolane-2-carboxylic acid
CID 103246270
5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid
CID 114004300
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 106330184
(2R)-5-prop-2-ynyloxolane-2-carboxylic acid
CID 175215996
5-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]oxolane-2-carboxylic acid
CID 103262784
5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid
CID 103234012

Frequently Asked Questions

What is the IUPAC name of 5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid (CID 106231891) is 5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid is C#CC(CCC)NCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid?
The InChIKey is ANTLZBBTHPKEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-9(4-2)13-8-10-6-7-11(16-10)12(14)15/h2,9-11,13H,3,5-8H2,1H3,(H,14,15).
What are the key properties of 5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid?
5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 106231891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).