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

C12H20N2O4S — CID 66248972

IUPAC3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)NC1COCC1(C)C(=O)O)C1CCSC1
InChIInChI=1S/C12H20N2O4S/c1-12(10(15)16)7-18-5-9(12)13-11(17)14(2)8-3-4-19-6-8/h8-9H,3-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyHKRRJHHVHWYRCH-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.62
Rot. Bonds3

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

3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid (PubChem CID 66248972) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid
PubChem CID66248972
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)NC1COCC1(C)C(=O)O)C1CCSC1
InChIInChI=1S/C12H20N2O4S/c1-12(10(15)16)7-18-5-9(12)13-11(17)14(2)8-3-4-19-6-8/h8-9H,3-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyHKRRJHHVHWYRCH-UHFFFAOYSA-N
XLogP0.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetamido-3-methyloxolane-3-carboxylic acid
CID 66256805
4-(cyclopropanecarbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66255483
4-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66249785
4-[[2-[acetyl(methyl)amino]acetyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248319
4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 114265053
4-(butanoylamino)-3-methyloxolane-3-carboxylic acid
CID 66255086
3-methyl-4-(oxolane-3-carbonylamino)oxolane-3-carboxylic acid
CID 66256802
4-(methanesulfonamido)-3-methyloxolane-3-carboxylic acid
CID 66249115
3-methyl-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66250152
4-[(2-cyclopentylacetyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256630
4-[[butyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248574
1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096737

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid (CID 66248972) is 3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid is CN(C(=O)NC1COCC1(C)C(=O)O)C1CCSC1.
What is the InChIKey of 3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is HKRRJHHVHWYRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-12(10(15)16)7-18-5-9(12)13-11(17)14(2)8-3-4-19-6-8/h8-9H,3-7H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid?
3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66248972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).