dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate

C24H35N2O6P — CID 118287332

IUPACdibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
SMILESCCCCOP(=O)(OCCCC)O[C@@H]1[C@@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C24H35N2O6P/c1-5-7-14-29-33(28,30-15-8-6-2)32-23-22(26-13-9-10-21(26)27)19-16-18(17-25)11-12-20(19)31-24(23,3)4/h11-12,16,22-23H,5-10,13-15H2,1-4H3/t22-,23+/m0/s1
InChIKeySPUWHPSFVSGBEF-XZOQPEGZSA-N
MW478.53 g/mol
LogP5.52
Rot. Bonds11

About dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate

dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate (PubChem CID 118287332) has the molecular formula C24H35N2O6P and a molecular weight of 478.53 g/mol. Its IUPAC name is dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate.

Molecular Properties

Compound Namedibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
PubChem CID118287332
Molecular FormulaC24H35N2O6P
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Namedibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
SMILESCCCCOP(=O)(OCCCC)O[C@@H]1[C@@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C24H35N2O6P/c1-5-7-14-29-33(28,30-15-8-6-2)32-23-22(26-13-9-10-21(26)27)19-16-18(17-25)11-12-20(19)31-24(23,3)4/h11-12,16,22-23H,5-10,13-15H2,1-4H3/t22-,23+/m0/s1
InChIKeySPUWHPSFVSGBEF-XZOQPEGZSA-N
XLogP5.52
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate?
The IUPAC name of dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate (CID 118287332) is dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate.
What is the SMILES notation for dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate?
The canonical SMILES for dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate is CCCCOP(=O)(OCCCC)O[C@@H]1[C@@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate?
The InChIKey is SPUWHPSFVSGBEF-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H35N2O6P/c1-5-7-14-29-33(28,30-15-8-6-2)32-23-22(26-13-9-10-21(26)27)19-16-18(17-25)11-12-20(19)31-24(23,3)4/h11-12,16,22-23H,5-10,13-15H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate?
dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate has a molecular weight of 478.53 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate is sourced from PubChem (CID 118287332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).