(5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate

C9H13NO4 — CID 85213122

IUPAC(5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate
SMILESCC(=O)NC1C(O)C=CC1OC(C)=O
InChIInChI=1S/C9H13NO4/c1-5(11)10-9-7(13)3-4-8(9)14-6(2)12/h3-4,7-9,13H,1-2H3,(H,10,11)
InChIKeyPTLSETDWSXQWKY-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.65
Rot. Bonds2

About (5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate

(5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate (PubChem CID 85213122) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Name(5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate
PubChem CID85213122
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate
SMILESCC(=O)NC1C(O)C=CC1OC(C)=O
InChIInChI=1S/C9H13NO4/c1-5(11)10-9-7(13)3-4-8(9)14-6(2)12/h3-4,7-9,13H,1-2H3,(H,10,11)
InChIKeyPTLSETDWSXQWKY-UHFFFAOYSA-N
XLogP-0.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.65
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

Triacetylsphingosine
CID 9888664
1-O-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-N-acetylsphingosine
CID 71768161
[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
CID 13395628
(2-Acetamido-3-acetyloxyoctadec-4-enyl) acetate
CID 538241
[(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate
CID 25259237
2-Acetamido-1,3-diacetoxy-4,15-docosadiene
CID 129725920
Acetamide, N-[(1S,2R,3E)-2-(acetyloxy)-1-[(acetyloxy)methyl]-3-heptadecenyl]-
CID 5363569
[(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate
CID 10536548
[(1S,4S,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
CID 10631836
[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
CID 10726662
(1R,4S,5S)-5-(2-hydroxyethylamino)-4-methoxycyclopent-2-en-1-ol
CID 21722759
N-(2-hydroxycyclopent-3-en-1-yl)acetamide
CID 76225556

Frequently Asked Questions

What is the IUPAC name of (5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate?
The IUPAC name of (5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate (CID 85213122) is (5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate.
What is the SMILES notation for (5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate?
The canonical SMILES for (5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate is CC(=O)NC1C(O)C=CC1OC(C)=O.
What is the InChIKey of (5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate?
The InChIKey is PTLSETDWSXQWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5(11)10-9-7(13)3-4-8(9)14-6(2)12/h3-4,7-9,13H,1-2H3,(H,10,11).
What are the key properties of (5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate?
(5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate has a molecular weight of 199.21 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-4-hydroxycyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 85213122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).