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

C11H19NO3 — CID 10536548

IUPAC[(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate
SMILESCCCN[C@@H]1[C@@H](OC(C)=O)C=C[C@H]1OC
InChIInChI=1S/C11H19NO3/c1-4-7-12-11-9(14-3)5-6-10(11)15-8(2)13/h5-6,9-12H,4,7H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyHVJCNOOXOQMEQG-VWYCJHECSA-N
MW213.28 g/mol
LogP0.87
Rot. Bonds5

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

[(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate (PubChem CID 10536548) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is [(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate
PubChem CID10536548
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name[(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate
SMILESCCCN[C@@H]1[C@@H](OC(C)=O)C=C[C@H]1OC
InChIInChI=1S/C11H19NO3/c1-4-7-12-11-9(14-3)5-6-10(11)15-8(2)13/h5-6,9-12H,4,7H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyHVJCNOOXOQMEQG-VWYCJHECSA-N
XLogP0.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.87
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

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[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
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[(2S,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
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[(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
Acetamide, N-[(1S,2R,3E)-2-(acetyloxy)-1-[(acetyloxy)methyl]-3-heptadecenyl]-
CID 5363569
CID 10560584
CID 10560584
[(1S,4S,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
CID 10631836
[(1S,4R,5S)-5-[(2-amino-2-oxoethyl)amino]-4-methoxycyclopent-2-en-1-yl] acetate
CID 10633096

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate (CID 10536548) is [(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate is CCCN[C@@H]1[C@@H](OC(C)=O)C=C[C@H]1OC.
What is the InChIKey of [(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate?
The InChIKey is HVJCNOOXOQMEQG-VWYCJHECSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-7-12-11-9(14-3)5-6-10(11)15-8(2)13/h5-6,9-12H,4,7H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of [(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate?
[(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate has a molecular weight of 213.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 10536548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).