2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid

C12H18N2O3S — CID 79206973

IUPAC2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESNC1C=CC(C(=O)N2CCSCC2CC(=O)O)C1
InChIInChI=1S/C12H18N2O3S/c13-9-2-1-8(5-9)12(17)14-3-4-18-7-10(14)6-11(15)16/h1-2,8-10H,3-7,13H2,(H,15,16)
InChIKeyRPIXNNTWRSNJPR-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.31
Rot. Bonds3

About 2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 79206973) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID79206973
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESNC1C=CC(C(=O)N2CCSCC2CC(=O)O)C1
InChIInChI=1S/C12H18N2O3S/c13-9-2-1-8(5-9)12(17)14-3-4-18-7-10(14)6-11(15)16/h1-2,8-10H,3-7,13H2,(H,15,16)
InChIKeyRPIXNNTWRSNJPR-UHFFFAOYSA-N
XLogP0.31
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-aminocyclopentanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66445748
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 114824511
(4-aminocyclopent-2-en-1-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217826
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[4-[2-(1-aminocyclohexyl)acetyl]thiomorpholin-3-yl]acetic acid
CID 66442999
2-[4-[(3R)-piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
CID 81134562
2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid
CID 119210822
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 103309230
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444452

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid (CID 79206973) is 2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid is NC1C=CC(C(=O)N2CCSCC2CC(=O)O)C1.
What is the InChIKey of 2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is RPIXNNTWRSNJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-9-2-1-8(5-9)12(17)14-3-4-18-7-10(14)6-11(15)16/h1-2,8-10H,3-7,13H2,(H,15,16).
What are the key properties of 2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 270.35 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 79206973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).