benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate

C20H28N2O5 — CID 130298502

IUPACbenzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(OC)([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCC[C@H]1C=O
InChIInChI=1S/C20H28N2O5/c1-25-20(26-2,22-13-6-10-17(22)14-23)18-11-7-12-21(18)19(24)27-15-16-8-4-3-5-9-16/h3-5,8-9,14,17-18H,6-7,10-13,15H2,1-2H3/t17-,18-/m0/s1
InChIKeyAIVDJIFYQMAIKV-ROUUACIJSA-N
MW376.45 g/mol
LogP2.40
Rot. Bonds7

About benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 130298502) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate
PubChem CID130298502
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Namebenzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(OC)([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCC[C@H]1C=O
InChIInChI=1S/C20H28N2O5/c1-25-20(26-2,22-13-6-10-17(22)14-23)18-11-7-12-21(18)19(24)27-15-16-8-4-3-5-9-16/h3-5,8-9,14,17-18H,6-7,10-13,15H2,1-2H3/t17-,18-/m0/s1
InChIKeyAIVDJIFYQMAIKV-ROUUACIJSA-N
XLogP2.40
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 135014037
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CID 12046407
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benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
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benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 7102093
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benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate
CID 85295886
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
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CID 10592285

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate (CID 130298502) is benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate is COC(OC)([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCC[C@H]1C=O.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is AIVDJIFYQMAIKV-ROUUACIJSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-25-20(26-2,22-13-6-10-17(22)14-23)18-11-7-12-21(18)19(24)27-15-16-8-4-3-5-9-16/h3-5,8-9,14,17-18H,6-7,10-13,15H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130298502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).