[(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate

C12H17N3O2 — CID 143193983

IUPAC[(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate
SMILESNc1ccccc1C(=O)O[C@H]1C[C@H](N)C[C@@H]1N
InChIInChI=1S/C12H17N3O2/c13-7-5-10(15)11(6-7)17-12(16)8-3-1-2-4-9(8)14/h1-4,7,10-11H,5-6,13-15H2/t7-,10+,11+/m1/s1
InChIKeyWVPMOJQIUOQNHQ-GGVZMXCHSA-N
MW235.29 g/mol
LogP0.24
Rot. Bonds2

About [(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate

[(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate (PubChem CID 143193983) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is [(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate.

Molecular Properties

Compound Name[(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate
PubChem CID143193983
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name[(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate
SMILESNc1ccccc1C(=O)O[C@H]1C[C@H](N)C[C@@H]1N
InChIInChI=1S/C12H17N3O2/c13-7-5-10(15)11(6-7)17-12(16)8-3-1-2-4-9(8)14/h1-4,7,10-11H,5-6,13-15H2/t7-,10+,11+/m1/s1
InChIKeyWVPMOJQIUOQNHQ-GGVZMXCHSA-N
XLogP0.24
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate?
The IUPAC name of [(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate (CID 143193983) is [(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate.
What is the SMILES notation for [(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate?
The canonical SMILES for [(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate is Nc1ccccc1C(=O)O[C@H]1C[C@H](N)C[C@@H]1N.
What is the InChIKey of [(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate?
The InChIKey is WVPMOJQIUOQNHQ-GGVZMXCHSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-7-5-10(15)11(6-7)17-12(16)8-3-1-2-4-9(8)14/h1-4,7,10-11H,5-6,13-15H2/t7-,10+,11+/m1/s1.
What are the key properties of [(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate?
[(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate has a molecular weight of 235.29 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2,4-diaminocyclopentyl] 2-aminobenzoate is sourced from PubChem (CID 143193983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).