[(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite

C15H28N3O7P — CID 170088405

IUPAC[(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite
SMILESCOC[C@@H]1CC(OP(O)OC[C@@H]2CC(O)CN2C(=O)N(C)C)CN1C=O
InChIInChI=1S/C15H28N3O7P/c1-16(2)15(21)18-6-13(20)4-12(18)9-24-26(22)25-14-5-11(8-23-3)17(7-14)10-19/h10-14,20,22H,4-9H2,1-3H3/t11-,12-,13?,14?,26?/m0/s1
InChIKeyDKICDGLEIRDLCC-OQPXZSMISA-N
MW393.38 g/mol
LogP-0.40
Rot. Bonds8

About [(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite

[(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite (PubChem CID 170088405) has the molecular formula C15H28N3O7P and a molecular weight of 393.38 g/mol. Its IUPAC name is [(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite.

Molecular Properties

Compound Name[(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite
PubChem CID170088405
Molecular FormulaC15H28N3O7P
Molecular Weight393.38 g/mol
Exact Mass393.17
IUPAC Name[(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite
SMILESCOC[C@@H]1CC(OP(O)OC[C@@H]2CC(O)CN2C(=O)N(C)C)CN1C=O
InChIInChI=1S/C15H28N3O7P/c1-16(2)15(21)18-6-13(20)4-12(18)9-24-26(22)25-14-5-11(8-23-3)17(7-14)10-19/h10-14,20,22H,4-9H2,1-3H3/t11-,12-,13?,14?,26?/m0/s1
InChIKeyDKICDGLEIRDLCC-OQPXZSMISA-N
XLogP-0.40
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite?
The IUPAC name of [(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite (CID 170088405) is [(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite.
What is the SMILES notation for [(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite?
The canonical SMILES for [(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite is COC[C@@H]1CC(OP(O)OC[C@@H]2CC(O)CN2C(=O)N(C)C)CN1C=O.
What is the InChIKey of [(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite?
The InChIKey is DKICDGLEIRDLCC-OQPXZSMISA-N. The full InChI is InChI=1S/C15H28N3O7P/c1-16(2)15(21)18-6-13(20)4-12(18)9-24-26(22)25-14-5-11(8-23-3)17(7-14)10-19/h10-14,20,22H,4-9H2,1-3H3/t11-,12-,13?,14?,26?/m0/s1.
What are the key properties of [(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite?
[(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite has a molecular weight of 393.38 g/mol, XLogP of -0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidin-2-yl]methyl [(5S)-1-formyl-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphite is sourced from PubChem (CID 170088405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).