benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate

C16H21NO5 — CID 139214876

IUPACbenzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
SMILESCC(C)C1(C(=O)OCc2ccccc2)NC(=O)C(C)(O)C1O
InChIInChI=1S/C16H21NO5/c1-10(2)16(12(18)15(3,21)13(19)17-16)14(20)22-9-11-7-5-4-6-8-11/h4-8,10,12,18,21H,9H2,1-3H3,(H,17,19)
InChIKeyNIEKXTQSNMVXTJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.37
Rot. Bonds4

About benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate

benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 139214876) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID139214876
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namebenzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
SMILESCC(C)C1(C(=O)OCc2ccccc2)NC(=O)C(C)(O)C1O
InChIInChI=1S/C16H21NO5/c1-10(2)16(12(18)15(3,21)13(19)17-16)14(20)22-9-11-7-5-4-6-8-11/h4-8,10,12,18,21H,9H2,1-3H3,(H,17,19)
InChIKeyNIEKXTQSNMVXTJ-UHFFFAOYSA-N
XLogP0.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 16724938
(3R,4R,5S,6S,8R)-3,4-dihydroxy-3-methyl-8-phenyl-6-propan-2-yl-7,9-dioxa-1-azaspiro[4.5]decan-2-one
CID 11493503
methyl (2S)-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 16050185
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843
benzyl (2R,3R)-2-[(1R)-1-benzoyloxyethyl]-3-hydroxy-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 72375249
benzyl (2R,3S)-3-hydroxy-4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 72375349
benzyl (2R,3S)-3-hydroxy-4-methylidene-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 72375350
benzyl (2R,3S)-2-benzyl-3-hydroxy-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 72375351
methyl (2R,3R,4S)-2-(acetyloxymethyl)-3-hydroxy-4-methyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 101573519
(2R,3R,4R)-2-(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 102050059
(2S,3R,4R)-3-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 134882721

Frequently Asked Questions

What is the IUPAC name of benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate (CID 139214876) is benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate is CC(C)C1(C(=O)OCc2ccccc2)NC(=O)C(C)(O)C1O.
What is the InChIKey of benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is NIEKXTQSNMVXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(2)16(12(18)15(3,21)13(19)17-16)14(20)22-9-11-7-5-4-6-8-11/h4-8,10,12,18,21H,9H2,1-3H3,(H,17,19).
What are the key properties of benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate?
benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 139214876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).