benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate

C15H22NO5P — CID 10592285

IUPACbenzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate
SMILESCOP(=O)(C[C@@H]1CCCN1C(=O)OCc1ccccc1)OC
InChIInChI=1S/C15H22NO5P/c1-19-22(18,20-2)12-14-9-6-10-16(14)15(17)21-11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3/t14-/m0/s1
InChIKeyPGHSMIRFJHXWAV-AWEZNQCLSA-N
MW327.32 g/mol
LogP3.27
Rot. Bonds6

About benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate (PubChem CID 10592285) has the molecular formula C15H22NO5P and a molecular weight of 327.32 g/mol. Its IUPAC name is benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate
PubChem CID10592285
Molecular FormulaC15H22NO5P
Molecular Weight327.32 g/mol
Exact Mass327.12
IUPAC Namebenzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate
SMILESCOP(=O)(C[C@@H]1CCCN1C(=O)OCc1ccccc1)OC
InChIInChI=1S/C15H22NO5P/c1-19-22(18,20-2)12-14-9-6-10-16(14)15(17)21-11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3/t14-/m0/s1
InChIKeyPGHSMIRFJHXWAV-AWEZNQCLSA-N
XLogP3.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2S)-2-dimethoxyphosphorylcarbonylpyrrolidine-1-carboxylate
CID 165341202
benzyl 2-dimethoxyphosphorylpiperidine-1-carboxylate
CID 10734957
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984
benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate
CID 168825823
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate (CID 10592285) is benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate is COP(=O)(C[C@@H]1CCCN1C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is PGHSMIRFJHXWAV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22NO5P/c1-19-22(18,20-2)12-14-9-6-10-16(14)15(17)21-11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 327.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10592285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).