4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid

C9H13NO4S — CID 89309811

IUPAC4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid
SMILESC=C(C)OC(=O)N1CCSC(C(=O)O)C1
InChIInChI=1S/C9H13NO4S/c1-6(2)14-9(13)10-3-4-15-7(5-10)8(11)12/h7H,1,3-5H2,2H3,(H,11,12)
InChIKeyLUTLWIYTYXNVGB-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.16
Rot. Bonds2

About 4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid

4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid (PubChem CID 89309811) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid
PubChem CID89309811
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid
SMILESC=C(C)OC(=O)N1CCSC(C(=O)O)C1
InChIInChI=1S/C9H13NO4S/c1-6(2)14-9(13)10-3-4-15-7(5-10)8(11)12/h7H,1,3-5H2,2H3,(H,11,12)
InChIKeyLUTLWIYTYXNVGB-UHFFFAOYSA-N
XLogP1.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-acetylthiomorpholine-2-carboxylate
CID 7129369
tert-butyl 2-butanoylthiomorpholine-4-carboxylate
CID 165468641
2-carbamoylthiomorpholine-4-carboxylic acid
CID 89267220
3-O-methyl 1-O-prop-1-en-2-yl 4-oxopiperidine-1,3-dicarboxylate
CID 89026437
4-(1-hydroxypropan-2-yl)thiomorpholine-2-carboxylic acid
CID 164654277
prop-1-en-2-yl 4-(ethylcarbamoyl)piperazine-1-carboxylate
CID 89259378
ethyl 2-phenylthiomorpholine-4-carboxylate
CID 15665878
prop-1-en-2-yl 3-(phenoxymethyl)azetidine-1-carboxylate
CID 89305173
1-(2-ethylthiomorpholin-4-yl)ethanone
CID 115661648
4-(thiolan-3-yl)thiomorpholine-2-carboxylic acid
CID 164654282
1-[2-[(2R)-2-phenylthiomorpholine-4-carbonyl]phenyl]ethanone
CID 95930741
prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate
CID 89207559

Frequently Asked Questions

What is the IUPAC name of 4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid?
The IUPAC name of 4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid (CID 89309811) is 4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid.
What is the SMILES notation for 4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid?
The canonical SMILES for 4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid is C=C(C)OC(=O)N1CCSC(C(=O)O)C1.
What is the InChIKey of 4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid?
The InChIKey is LUTLWIYTYXNVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-6(2)14-9(13)10-3-4-15-7(5-10)8(11)12/h7H,1,3-5H2,2H3,(H,11,12).
What are the key properties of 4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid?
4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid has a molecular weight of 231.27 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid is sourced from PubChem (CID 89309811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).