[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate

C9H13NO4 — CID 10726662

IUPAC[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](O)C=C[C@@H]1OC(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)/t7-,8+,9+/m1/s1
InChIKeyPTLSETDWSXQWKY-VGMNWLOBSA-N
MW199.21 g/mol
LogP-0.65
Rot. Bonds2

About [(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate

[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate (PubChem CID 10726662) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is [(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
PubChem CID10726662
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](O)C=C[C@@H]1OC(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)/t7-,8+,9+/m1/s1
InChIKeyPTLSETDWSXQWKY-VGMNWLOBSA-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

N-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopent-3-en-1-yl]acetamide
CID 10826011
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate
CID 154711313
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 161423709
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(3S,4S,5S)-4-acetamido-5-acetyloxyoxolan-3-yl] acetate
CID 10037500
[4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate
CID 121399560
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 71312900

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate (CID 10726662) is [(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate is CC(=O)N[C@H]1[C@H](O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate?
The InChIKey is PTLSETDWSXQWKY-VGMNWLOBSA-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)/t7-,8+,9+/m1/s1.
What are the key properties of [(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate?
[(1S,4R,5S)-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 [(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 10726662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).