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

C13H23NO3S — CID 107133724

IUPAC4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
SMILESCCCN(CC1CCSC1)C1COCC1C(=O)O
InChIInChI=1S/C13H23NO3S/c1-2-4-14(6-10-3-5-18-9-10)12-8-17-7-11(12)13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyMICKMWIFNNUNCQ-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.55
Rot. Bonds6

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

4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid (PubChem CID 107133724) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
PubChem CID107133724
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
SMILESCCCN(CC1CCSC1)C1COCC1C(=O)O
InChIInChI=1S/C13H23NO3S/c1-2-4-14(6-10-3-5-18-9-10)12-8-17-7-11(12)13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyMICKMWIFNNUNCQ-UHFFFAOYSA-N
XLogP1.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 107133723
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255
4-[cycloheptylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66252514
4-[propyl(thiolan-3-ylmethylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 107297361
4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid
CID 66253306
4-[2-cyclopentylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 114191556
4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253439
4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253813
4-[acetyl(propyl)amino]oxolane-3-carboxylic acid
CID 66257984
4-[(3-cyclopentyl-2-hydroxypropyl)-propylamino]oxolane-3-carboxylic acid
CID 103159418
4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid
CID 103090480
4-[[2-(methoxycarbonylamino)-2-oxoethyl]-propylamino]oxolane-3-carboxylic acid
CID 66253469

Frequently Asked Questions

What is the IUPAC name of 4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid (CID 107133724) is 4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid is CCCN(CC1CCSC1)C1COCC1C(=O)O.
What is the InChIKey of 4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid?
The InChIKey is MICKMWIFNNUNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-2-4-14(6-10-3-5-18-9-10)12-8-17-7-11(12)13(15)16/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid?
4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107133724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).