benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate

C16H21NO3 — CID 175220855

IUPACbenzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate
SMILESCC(=O)C1C(C(=O)OCc2ccccc2)NC(C)C1C
InChIInChI=1S/C16H21NO3/c1-10-11(2)17-15(14(10)12(3)18)16(19)20-9-13-7-5-4-6-8-13/h4-8,10-11,14-15,17H,9H2,1-3H3
InChIKeyXLMFBNVCTSJTJT-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.93
Rot. Bonds4

About benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate

benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate (PubChem CID 175220855) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate
PubChem CID175220855
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebenzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate
SMILESCC(=O)C1C(C(=O)OCc2ccccc2)NC(C)C1C
InChIInChI=1S/C16H21NO3/c1-10-11(2)17-15(14(10)12(3)18)16(19)20-9-13-7-5-4-6-8-13/h4-8,10-11,14-15,17H,9H2,1-3H3
InChIKeyXLMFBNVCTSJTJT-UHFFFAOYSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
benzyl acetate
CID 8785
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 10660002
benzyl acetate;formonitrile
CID 175329925
benzyl (2R,6S)-6-methylpiperidine-2-carboxylate
CID 788180
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190

Frequently Asked Questions

What is the IUPAC name of benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate (CID 175220855) is benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate is CC(=O)C1C(C(=O)OCc2ccccc2)NC(C)C1C.
What is the InChIKey of benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate?
The InChIKey is XLMFBNVCTSJTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-11(2)17-15(14(10)12(3)18)16(19)20-9-13-7-5-4-6-8-13/h4-8,10-11,14-15,17H,9H2,1-3H3.
What are the key properties of benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate?
benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 175220855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).