4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid

C10H18N2O3S — CID 82905784

IUPAC4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid
SMILESCCNC(=O)C(C)N1CCSCC1C(=O)O
InChIInChI=1S/C10H18N2O3S/c1-3-11-9(13)7(2)12-4-5-16-6-8(12)10(14)15/h7-8H,3-6H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyRMLWRCSEJCRAKY-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.01
Rot. Bonds4

About 4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid

4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid (PubChem CID 82905784) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid
PubChem CID82905784
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid
SMILESCCNC(=O)C(C)N1CCSCC1C(=O)O
InChIInChI=1S/C10H18N2O3S/c1-3-11-9(13)7(2)12-4-5-16-6-8(12)10(14)15/h7-8H,3-6H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyRMLWRCSEJCRAKY-UHFFFAOYSA-N
XLogP0.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid (CID 82905784) is 4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid is CCNC(=O)C(C)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid?
The InChIKey is RMLWRCSEJCRAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-3-11-9(13)7(2)12-4-5-16-6-8(12)10(14)15/h7-8H,3-6H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid?
4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).