ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate

C14H17NO4 — CID 23583731

IUPACethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1O
InChIInChI=1S/C14H17NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11-12,16H,2,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyYKDLEHPCPKSCPK-NWDGAFQWSA-N
MW263.29 g/mol
LogP0.57
Rot. Bonds4

About ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate

ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate (PubChem CID 23583731) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
PubChem CID23583731
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1O
InChIInChI=1S/C14H17NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11-12,16H,2,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyYKDLEHPCPKSCPK-NWDGAFQWSA-N
XLogP0.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate (CID 23583731) is ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1O.
What is the InChIKey of ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YKDLEHPCPKSCPK-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11-12,16H,2,8-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23583731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).