[(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate

C13H17NO3 — CID 6610309

IUPAC[(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(15)17-13-11(14-8-12(13)16)7-10-5-3-2-4-6-10/h2-6,11-14,16H,7-8H2,1H3/t11-,12+,13+/m1/s1
InChIKeyCJVDASHOTFQIKU-AGIUHOORSA-N
MW235.28 g/mol
LogP0.49
Rot. Bonds3

About [(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate

[(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate (PubChem CID 6610309) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate
PubChem CID6610309
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(15)17-13-11(14-8-12(13)16)7-10-5-3-2-4-6-10/h2-6,11-14,16H,7-8H2,1H3/t11-,12+,13+/m1/s1
InChIKeyCJVDASHOTFQIKU-AGIUHOORSA-N
XLogP0.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate (CID 6610309) is [(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccccc1.
What is the InChIKey of [(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate?
The InChIKey is CJVDASHOTFQIKU-AGIUHOORSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)17-13-11(14-8-12(13)16)7-10-5-3-2-4-6-10/h2-6,11-14,16H,7-8H2,1H3/t11-,12+,13+/m1/s1.
What are the key properties of [(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate?
[(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate has a molecular weight of 235.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate is sourced from PubChem (CID 6610309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).