benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate

C16H22N2O3 — CID 162361679

IUPACbenzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
SMILESCC1C(O)/C(=C/N(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O3/c1-12-15(19)14(9-17(2)3)10-18(12)16(20)21-11-13-7-5-4-6-8-13/h4-9,12,15,19H,10-11H2,1-3H3/b14-9+
InChIKeyXAVSTESZNNOZAA-NTEUORMPSA-N
MW290.36 g/mol
LogP1.83
Rot. Bonds3

About benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate

benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 162361679) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
PubChem CID162361679
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namebenzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
SMILESCC1C(O)/C(=C/N(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O3/c1-12-15(19)14(9-17(2)3)10-18(12)16(20)21-11-13-7-5-4-6-8-13/h4-9,12,15,19H,10-11H2,1-3H3/b14-9+
InChIKeyXAVSTESZNNOZAA-NTEUORMPSA-N
XLogP1.83
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate
CID 130355848
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53305965
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 11079116
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl 2,3-dimethylpiperazine-1-carboxylate
CID 66936127

Frequently Asked Questions

What is the IUPAC name of benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate (CID 162361679) is benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate is CC1C(O)/C(=C/N(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate?
The InChIKey is XAVSTESZNNOZAA-NTEUORMPSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-15(19)14(9-17(2)3)10-18(12)16(20)21-11-13-7-5-4-6-8-13/h4-9,12,15,19H,10-11H2,1-3H3/b14-9+.
What are the key properties of benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate?
benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162361679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).