tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate

C11H22NO6P — CID 122683371

IUPACtert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate
SMILESCC1C[C@@H](COP(=O)(O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H22NO6P/c1-8-5-9(7-17-19(14,15)16)12(6-8)10(13)18-11(2,3)4/h8-9H,5-7H2,1-4H3,(H2,14,15,16)/t8?,9-/m0/s1
InChIKeyHDCSXUWFWXODAY-GKAPJAKFSA-N
MW295.27 g/mol
LogP1.74
Rot. Bonds3

About tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate (PubChem CID 122683371) has the molecular formula C11H22NO6P and a molecular weight of 295.27 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate
PubChem CID122683371
Molecular FormulaC11H22NO6P
Molecular Weight295.27 g/mol
Exact Mass295.12
IUPAC Nametert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate
SMILESCC1C[C@@H](COP(=O)(O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H22NO6P/c1-8-5-9(7-17-19(14,15)16)12(6-8)10(13)18-11(2,3)4/h8-9H,5-7H2,1-4H3,(H2,14,15,16)/t8?,9-/m0/s1
InChIKeyHDCSXUWFWXODAY-GKAPJAKFSA-N
XLogP1.74
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
tert-butyl (2S,4R)-2-(aminooxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 164852122
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 147412354
tert-butyl 2-[(hydroxyamino)oxymethyl]-4-methylpyrrolidine-1-carboxylate
CID 156727113
(1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate
CID 123549977
2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 142151746
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate (CID 122683371) is tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate is CC1C[C@@H](COP(=O)(O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is HDCSXUWFWXODAY-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22NO6P/c1-8-5-9(7-17-19(14,15)16)12(6-8)10(13)18-11(2,3)4/h8-9H,5-7H2,1-4H3,(H2,14,15,16)/t8?,9-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 295.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 122683371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).