methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate

C17H19NO5 — CID 99795621

IUPACmethyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1C(=O)C1=COCCO1
InChIInChI=1S/C17H19NO5/c1-21-17(20)14-8-7-13(12-5-3-2-4-6-12)18(14)16(19)15-11-22-9-10-23-15/h2-6,11,13-14H,7-10H2,1H3/t13-,14-/m0/s1
InChIKeySLPQJBNVIRLHBC-KBPBESRZSA-N
MW317.34 g/mol
LogP1.78
Rot. Bonds3

About methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate

methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 99795621) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID99795621
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1C(=O)C1=COCCO1
InChIInChI=1S/C17H19NO5/c1-21-17(20)14-8-7-13(12-5-3-2-4-6-12)18(14)16(19)15-11-22-9-10-23-15/h2-6,11,13-14H,7-10H2,1H3/t13-,14-/m0/s1
InChIKeySLPQJBNVIRLHBC-KBPBESRZSA-N
XLogP1.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate (CID 99795621) is methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1C(=O)C1=COCCO1.
What is the InChIKey of methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is SLPQJBNVIRLHBC-KBPBESRZSA-N. The full InChI is InChI=1S/C17H19NO5/c1-21-17(20)14-8-7-13(12-5-3-2-4-6-12)18(14)16(19)15-11-22-9-10-23-15/h2-6,11,13-14H,7-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 99795621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).