4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid

C12H21NO3S — CID 66253306

IUPAC4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid
SMILESCCCN(C1CCSC1)C1COCC1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-2-4-13(9-3-5-17-8-9)11-7-16-6-10(11)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyVWGYEUBDTOOQKY-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.30
Rot. Bonds5

About 4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid

4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid (PubChem CID 66253306) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid
PubChem CID66253306
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid
SMILESCCCN(C1CCSC1)C1COCC1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-2-4-13(9-3-5-17-8-9)11-7-16-6-10(11)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyVWGYEUBDTOOQKY-UHFFFAOYSA-N
XLogP1.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methylcyclobutyl)-propylamino]oxolane-3-carboxylic acid
CID 103565205
4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid
CID 66245719
4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid
CID 79947043
4-[(4,4-dimethylcyclohexyl)-propylamino]oxolane-3-carboxylic acid
CID 66251556
4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid
CID 66251366
4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 107133724
4-[(2-methylcyclohexyl)-propylamino]oxolane-3-carboxylic acid
CID 66252128
4-[(2,2-dimethyloxan-4-yl)-propylamino]oxolane-3-carboxylic acid
CID 66252149
4-[propyl(thiolan-3-ylmethylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 107297361
4-[acetyl(propyl)amino]oxolane-3-carboxylic acid
CID 66257984
4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 107133723
4-[1-azabicyclo[3.2.1]octan-4-yl(propyl)amino]oxolane-3-carboxylic acid
CID 105366209

Frequently Asked Questions

What is the IUPAC name of 4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid (CID 66253306) is 4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid is CCCN(C1CCSC1)C1COCC1C(=O)O.
What is the InChIKey of 4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is VWGYEUBDTOOQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-2-4-13(9-3-5-17-8-9)11-7-16-6-10(11)12(14)15/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid?
4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66253306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).