dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate

C16H21NO4 — CID 10979170

IUPACdimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(=O)OC)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-11(12-7-5-4-6-8-12)17-13(15(18)20-2)9-10-14(17)16(19)21-3/h4-8,11,13-14H,9-10H2,1-3H3/t11-,13-,14-/m0/s1
InChIKeyRJYITRDYEYZDCW-UBHSHLNASA-N
MW291.35 g/mol
LogP1.93
Rot. Bonds4

About dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate

dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate (PubChem CID 10979170) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
PubChem CID10979170
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namedimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(=O)OC)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-11(12-7-5-4-6-8-12)17-13(15(18)20-2)9-10-14(17)16(19)21-3/h4-8,11,13-14H,9-10H2,1-3H3/t11-,13-,14-/m0/s1
InChIKeyRJYITRDYEYZDCW-UBHSHLNASA-N
XLogP1.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate?
The IUPAC name of dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate (CID 10979170) is dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](C(=O)OC)N1[C@@H](C)c1ccccc1.
What is the InChIKey of dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate?
The InChIKey is RJYITRDYEYZDCW-UBHSHLNASA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(12-7-5-4-6-8-12)17-13(15(18)20-2)9-10-14(17)16(19)21-3/h4-8,11,13-14H,9-10H2,1-3H3/t11-,13-,14-/m0/s1.
What are the key properties of dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate?
dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate is sourced from PubChem (CID 10979170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).