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

C16H19N2O6P — CID 140762138

IUPAC[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OP(=O)(O)O)C(C)(C)O2
InChIInChI=1S/C16H19N2O6P/c1-16(2)15(24-25(20,21)22)14(18-8-4-5-13(18)19)11-9-10(17-3)6-7-12(11)23-16/h6-7,9,14-15H,4-5,8H2,1-2H3,(H2,20,21,22)/t14-,15+/m1/s1
InChIKeySWUCZITVAZRHIV-CABCVRRESA-N
MW366.31 g/mol
LogP2.55
Rot. Bonds3

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

[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate (PubChem CID 140762138) has the molecular formula C16H19N2O6P and a molecular weight of 366.31 g/mol. Its IUPAC name is [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
PubChem CID140762138
Molecular FormulaC16H19N2O6P
Molecular Weight366.31 g/mol
Exact Mass366.10
IUPAC Name[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OP(=O)(O)O)C(C)(C)O2
InChIInChI=1S/C16H19N2O6P/c1-16(2)15(24-25(20,21)22)14(18-8-4-5-13(18)19)11-9-10(17-3)6-7-12(11)23-16/h6-7,9,14-15H,4-5,8H2,1-2H3,(H2,20,21,22)/t14-,15+/m1/s1
InChIKeySWUCZITVAZRHIV-CABCVRRESA-N
XLogP2.55
TPSA100.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 167622397
[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 166057793
[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite
CID 167667094
1-[(3S,4R)-3-(6-hydroxyhexoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 165387350
1-[(3S,4R)-3-(7-hydroxyheptoxy)-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 165387289
carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate)
CID 167658170
[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate
CID 167621320
[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-methylphosphinic acid
CID 167678461
[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
CID 165387361
bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid
CID 167587061
sodium;carbanylium;bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinate)
CID 167622627
2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate
CID 166057795

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?
The IUPAC name of [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate (CID 140762138) is [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?
The canonical SMILES for [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate is [C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OP(=O)(O)O)C(C)(C)O2.
What is the InChIKey of [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?
The InChIKey is SWUCZITVAZRHIV-CABCVRRESA-N. The full InChI is InChI=1S/C16H19N2O6P/c1-16(2)15(24-25(20,21)22)14(18-8-4-5-13(18)19)11-9-10(17-3)6-7-12(11)23-16/h6-7,9,14-15H,4-5,8H2,1-2H3,(H2,20,21,22)/t14-,15+/m1/s1.
What are the key properties of [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?
[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate has a molecular weight of 366.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate is sourced from PubChem (CID 140762138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).