dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate

C14H17NO4 — CID 10989116

IUPACdimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(c2ccccc2)N1C(=O)OC
InChIInChI=1S/C14H17NO4/c1-18-13(16)12-9-8-11(15(12)14(17)19-2)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11?,12-/m0/s1
InChIKeyHCFJDLUKVUUWSV-KIYNQFGBSA-N
MW263.29 g/mol
LogP2.13
Rot. Bonds2

About dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate

dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 10989116) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate
PubChem CID10989116
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namedimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(c2ccccc2)N1C(=O)OC
InChIInChI=1S/C14H17NO4/c1-18-13(16)12-9-8-11(15(12)14(17)19-2)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11?,12-/m0/s1
InChIKeyHCFJDLUKVUUWSV-KIYNQFGBSA-N
XLogP2.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate (CID 10989116) is dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCC(c2ccccc2)N1C(=O)OC.
What is the InChIKey of dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is HCFJDLUKVUUWSV-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-13(16)12-9-8-11(15(12)14(17)19-2)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate?
dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 263.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-5-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10989116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).