ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate

C12H21NO5 — CID 59075006

IUPACethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O
InChIInChI=1S/C12H21NO5/c1-5-18-11(17)12(8(14)6(2)3)9(15)7(4)10(16)13-12/h6-9,14-15H,5H2,1-4H3,(H,13,16)/t7-,8+,9+,12-/m1/s1
InChIKeyFRVRKMFPTNRKBN-JDVQERKKSA-N
MW259.30 g/mol
LogP-0.57
Rot. Bonds4

About ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate

ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 59075006) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID59075006
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O
InChIInChI=1S/C12H21NO5/c1-5-18-11(17)12(8(14)6(2)3)9(15)7(4)10(16)13-12/h6-9,14-15H,5H2,1-4H3,(H,13,16)/t7-,8+,9+,12-/m1/s1
InChIKeyFRVRKMFPTNRKBN-JDVQERKKSA-N
XLogP-0.57
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate with MolForge

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Related Compounds

clasto-Lactacystin beta-lactone
CID 9794358
(1S,4R,5S)-1-[(1S)-1-Hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 15283415
Diethyl 5-oxo-3-pentylpyrrolidine-2,2-dicarboxylate
CID 255948
PS-519
CID 9877196
(4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 15283414
1-(1-Hydroxy-2-methylpropyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 2779
(4s,5r)-1-(1-Hydroxy-2-methylpropyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 188934
(3R,4S,5R)-4-Hydroxy-5-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2-pyrrolidinone-5-carboxylic Acid
CID 10977305
Open formomuralide
CID 137350010
Diethyl 3-butyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 255946
alpha-Methylomuralide
CID 10513481
(1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 15283417

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate (CID 59075006) is ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O.
What is the InChIKey of ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is FRVRKMFPTNRKBN-JDVQERKKSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-18-11(17)12(8(14)6(2)3)9(15)7(4)10(16)13-12/h6-9,14-15H,5H2,1-4H3,(H,13,16)/t7-,8+,9+,12-/m1/s1.
What are the key properties of ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 259.30 g/mol, XLogP of -0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 59075006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).