[2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate

C13H18N2O3 — CID 163737492

IUPAC[2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate
SMILESO=C(ONCCC1CNC[C@@H]1O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c16-12-9-14-8-11(12)6-7-15-18-13(17)10-4-2-1-3-5-10/h1-5,11-12,14-16H,6-9H2/t11?,12-/m0/s1
InChIKeyLEWVMGJODVXJDJ-KIYNQFGBSA-N
MW250.30 g/mol
LogP0.32
Rot. Bonds5

About [2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate

[2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate (PubChem CID 163737492) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate.

Molecular Properties

Compound Name[2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate
PubChem CID163737492
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate
SMILESO=C(ONCCC1CNC[C@@H]1O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c16-12-9-14-8-11(12)6-7-15-18-13(17)10-4-2-1-3-5-10/h1-5,11-12,14-16H,6-9H2/t11?,12-/m0/s1
InChIKeyLEWVMGJODVXJDJ-KIYNQFGBSA-N
XLogP0.32
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate?
The IUPAC name of [2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate (CID 163737492) is [2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate.
What is the SMILES notation for [2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate?
The canonical SMILES for [2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate is O=C(ONCCC1CNC[C@@H]1O)c1ccccc1.
What is the InChIKey of [2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate?
The InChIKey is LEWVMGJODVXJDJ-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-12-9-14-8-11(12)6-7-15-18-13(17)10-4-2-1-3-5-10/h1-5,11-12,14-16H,6-9H2/t11?,12-/m0/s1.
What are the key properties of [2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate?
[2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate has a molecular weight of 250.30 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate is sourced from PubChem (CID 163737492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).