4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate

C14H16NO5- — CID 86592797

IUPAC4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate
SMILESCC(=O)O[C@@H]1CN[C@H](COc2ccc(C(=O)[O-])cc2)C1
InChIInChI=1S/C14H17NO5/c1-9(16)20-13-6-11(15-7-13)8-19-12-4-2-10(3-5-12)14(17)18/h2-5,11,13,15H,6-8H2,1H3,(H,17,18)/p-1/t11-,13-/m0/s1
InChIKeyZNZZEAWJSDXYKF-AAEUAGOBSA-M
MW278.28 g/mol
LogP-0.28
Rot. Bonds5

About 4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate

4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate (PubChem CID 86592797) has the molecular formula C14H16NO5- and a molecular weight of 278.28 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate
PubChem CID86592797
Molecular FormulaC14H16NO5-
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate
SMILESCC(=O)O[C@@H]1CN[C@H](COc2ccc(C(=O)[O-])cc2)C1
InChIInChI=1S/C14H17NO5/c1-9(16)20-13-6-11(15-7-13)8-19-12-4-2-10(3-5-12)14(17)18/h2-5,11,13,15H,6-8H2,1H3,(H,17,18)/p-1/t11-,13-/m0/s1
InChIKeyZNZZEAWJSDXYKF-AAEUAGOBSA-M
XLogP-0.28
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate?
The IUPAC name of 4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate (CID 86592797) is 4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for 4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate?
The canonical SMILES for 4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate is CC(=O)O[C@@H]1CN[C@H](COc2ccc(C(=O)[O-])cc2)C1.
What is the InChIKey of 4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate?
The InChIKey is ZNZZEAWJSDXYKF-AAEUAGOBSA-M. The full InChI is InChI=1S/C14H17NO5/c1-9(16)20-13-6-11(15-7-13)8-19-12-4-2-10(3-5-12)14(17)18/h2-5,11,13,15H,6-8H2,1H3,(H,17,18)/p-1/t11-,13-/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate?
4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 278.28 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-acetyloxypyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 86592797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).