benzyl 3-acetyloxypyrrolidine-1-carboxylate

C14H17NO4 — CID 15086786

IUPACbenzyl 3-acetyloxypyrrolidine-1-carboxylate
SMILESCC(=O)OC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H17NO4/c1-11(16)19-13-7-8-15(9-13)14(17)18-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyRQFCHCFLVLLDPD-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.96
Rot. Bonds3

About benzyl 3-acetyloxypyrrolidine-1-carboxylate

benzyl 3-acetyloxypyrrolidine-1-carboxylate (PubChem CID 15086786) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is benzyl 3-acetyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-acetyloxypyrrolidine-1-carboxylate
PubChem CID15086786
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namebenzyl 3-acetyloxypyrrolidine-1-carboxylate
SMILESCC(=O)OC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H17NO4/c1-11(16)19-13-7-8-15(9-13)14(17)18-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyRQFCHCFLVLLDPD-UHFFFAOYSA-N
XLogP1.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-acetyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-acetyloxypyrrolidine-1-carboxylate (CID 15086786) is benzyl 3-acetyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-acetyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-acetyloxypyrrolidine-1-carboxylate is CC(=O)OC1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-acetyloxypyrrolidine-1-carboxylate?
The InChIKey is RQFCHCFLVLLDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-11(16)19-13-7-8-15(9-13)14(17)18-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3.
What are the key properties of benzyl 3-acetyloxypyrrolidine-1-carboxylate?
benzyl 3-acetyloxypyrrolidine-1-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-acetyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 15086786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).