benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate

C21H34NO6P — CID 168825823

IUPACbenzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OP(=O)(OC[C@@H]1CCCN1C(=O)OCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C21H34NO6P/c1-20(2,3)27-29(24,28-21(4,5)6)26-16-18-13-10-14-22(18)19(23)25-15-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3/t18-/m0/s1
InChIKeyWCKGTVQSFSVJLY-SFHVURJKSA-N
MW427.48 g/mol
LogP5.54
Rot. Bonds7

About benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 168825823) has the molecular formula C21H34NO6P and a molecular weight of 427.48 g/mol. Its IUPAC name is benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate
PubChem CID168825823
Molecular FormulaC21H34NO6P
Molecular Weight427.48 g/mol
Exact Mass427.21
IUPAC Namebenzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OP(=O)(OC[C@@H]1CCCN1C(=O)OCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C21H34NO6P/c1-20(2,3)27-29(24,28-21(4,5)6)26-16-18-13-10-14-22(18)19(23)25-15-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3/t18-/m0/s1
InChIKeyWCKGTVQSFSVJLY-SFHVURJKSA-N
XLogP5.54
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 129385635
benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate
CID 10592285
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl 2-(2-hydroxyethoxymethyl)piperidine-1-carboxylate
CID 66563825
benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate
CID 129385196
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate (CID 168825823) is benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OP(=O)(OC[C@@H]1CCCN1C(=O)OCc1ccccc1)OC(C)(C)C.
What is the InChIKey of benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is WCKGTVQSFSVJLY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H34NO6P/c1-20(2,3)27-29(24,28-21(4,5)6)26-16-18-13-10-14-22(18)19(23)25-15-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168825823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).