[(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid

C13H16N2O3 — CID 54437904

IUPAC[(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid
SMILESN[C@@H]1C=CC[C@@H]1ON(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O3/c14-11-7-4-8-12(11)18-15(13(16)17)9-10-5-2-1-3-6-10/h1-7,11-12H,8-9,14H2,(H,16,17)/t11-,12+/m1/s1
InChIKeyWMADMGSPKMLGNI-NEPJUHHUSA-N
MW248.28 g/mol
LogP1.75
Rot. Bonds4

About [(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid

[(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid (PubChem CID 54437904) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is [(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid
PubChem CID54437904
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name[(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid
SMILESN[C@@H]1C=CC[C@@H]1ON(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O3/c14-11-7-4-8-12(11)18-15(13(16)17)9-10-5-2-1-3-6-10/h1-7,11-12H,8-9,14H2,(H,16,17)/t11-,12+/m1/s1
InChIKeyWMADMGSPKMLGNI-NEPJUHHUSA-N
XLogP1.75
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid?
The IUPAC name of [(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid (CID 54437904) is [(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid.
What is the SMILES notation for [(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid?
The canonical SMILES for [(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid is N[C@@H]1C=CC[C@@H]1ON(Cc1ccccc1)C(=O)O.
What is the InChIKey of [(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid?
The InChIKey is WMADMGSPKMLGNI-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-11-7-4-8-12(11)18-15(13(16)17)9-10-5-2-1-3-6-10/h1-7,11-12H,8-9,14H2,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of [(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid?
[(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid has a molecular weight of 248.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-aminocyclopent-3-en-1-yl]oxy-benzylcarbamic acid is sourced from PubChem (CID 54437904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).