[(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate

C12H19NO4 — CID 10633842

IUPAC[(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate
SMILESCCCNC1[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C12H19NO4/c1-4-7-13-12-10(16-8(2)14)5-6-11(12)17-9(3)15/h5-6,10-13H,4,7H2,1-3H3/t10-,11+,12?
InChIKeyOJZMPMKZKHROCY-FOSCPWQOSA-N
MW241.29 g/mol
LogP0.79
Rot. Bonds5

About [(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate

[(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate (PubChem CID 10633842) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate
PubChem CID10633842
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate
SMILESCCCNC1[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C12H19NO4/c1-4-7-13-12-10(16-8(2)14)5-6-11(12)17-9(3)15/h5-6,10-13H,4,7H2,1-3H3/t10-,11+,12?
InChIKeyOJZMPMKZKHROCY-FOSCPWQOSA-N
XLogP0.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 9888664
[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
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[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 10933640
[(2S,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 11791340
[(2R,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592565
[(2R,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592566
2-Acetamido-1,3-diacetoxy-4,15-docosadiene
CID 129725920
[(1S,4R)-5-[4-[acetyl-[(2R,5S)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enylamino]-4-acetyloxycyclopent-2-en-1-yl] acetate
CID 135007306
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,5R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate
CID 10591307

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate (CID 10633842) is [(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate is CCCNC1[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate?
The InChIKey is OJZMPMKZKHROCY-FOSCPWQOSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-7-13-12-10(16-8(2)14)5-6-11(12)17-9(3)15/h5-6,10-13H,4,7H2,1-3H3/t10-,11+,12?.
What are the key properties of [(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate?
[(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate has a molecular weight of 241.29 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-acetyloxy-5-(propylamino)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 10633842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).