[(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate

C14H23NO4 — CID 132561447

IUPAC[(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate
SMILESCCC(CC)O[C@@H]1C=C[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C14H23NO4/c1-5-11(6-2)19-13-8-7-12(18-10(4)17)14(13)15-9(3)16/h7-8,11-14H,5-6H2,1-4H3,(H,15,16)/t12-,13+,14+/m0/s1
InChIKeyTTXFPXAFZOUKFY-BFHYXJOUSA-N
MW269.34 g/mol
LogP1.57
Rot. Bonds6

About [(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate

[(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate (PubChem CID 132561447) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate
PubChem CID132561447
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name[(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate
SMILESCCC(CC)O[C@@H]1C=C[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C14H23NO4/c1-5-11(6-2)19-13-8-7-12(18-10(4)17)14(13)15-9(3)16/h7-8,11-14H,5-6H2,1-4H3,(H,15,16)/t12-,13+,14+/m0/s1
InChIKeyTTXFPXAFZOUKFY-BFHYXJOUSA-N
XLogP1.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
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
[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
CID 13395628
(2-Acetamido-3-acetyloxyoctadec-4-enyl) acetate
CID 538241
[(1R,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 10757547
[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 10933640
[(2R,3R)-1-acetyl-2-[(1S)-1-acetyloxyprop-2-enyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 11208287
[(1R,4S)-4-acetyloxy-5-[acetyl(prop-2-enyl)amino]cyclopent-2-en-1-yl] acetate
CID 11448889
[(2S,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 11791340
[(1S,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662382
[(1S,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662383
[(1R,4S,5R,6S)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662384
[(2R,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592565

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate (CID 132561447) is [(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate is CCC(CC)O[C@@H]1C=C[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate?
The InChIKey is TTXFPXAFZOUKFY-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-11(6-2)19-13-8-7-12(18-10(4)17)14(13)15-9(3)16/h7-8,11-14H,5-6H2,1-4H3,(H,15,16)/t12-,13+,14+/m0/s1.
What are the key properties of [(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate?
[(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate has a molecular weight of 269.34 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S)-5-acetamido-4-pentan-3-yloxycyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 132561447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).