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

C17H31NO5 — CID 91611075

IUPAChexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)[C@@H]1N(C)C(=O)[C@H]([C@@H](O)C(C)C)[C@]1(C)O
InChIInChI=1S/C17H31NO5/c1-6-7-8-9-10-23-16(21)14-17(4,22)12(13(19)11(2)3)15(20)18(14)5/h11-14,19,22H,6-10H2,1-5H3/t12-,13-,14-,17-/m0/s1
InChIKeyRDPPJIBWTNMLBA-WSMBLCCSSA-N
MW329.44 g/mol
LogP1.33
Rot. Bonds8

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

hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 91611075) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
PubChem CID91611075
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Namehexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)[C@@H]1N(C)C(=O)[C@H]([C@@H](O)C(C)C)[C@]1(C)O
InChIInChI=1S/C17H31NO5/c1-6-7-8-9-10-23-16(21)14-17(4,22)12(13(19)11(2)3)15(20)18(14)5/h11-14,19,22H,6-10H2,1-5H3/t12-,13-,14-,17-/m0/s1
InChIKeyRDPPJIBWTNMLBA-WSMBLCCSSA-N
XLogP1.33
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-1-acetylpyrrolidine-2-carboxylate
CID 53376430
[(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2R)-1-acetylpyrrolidine-2-carboxylate
CID 53376431
methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162875938
methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162977306
methyl (2S)-1-[[(3S,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 163189867
ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547571
ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547572
ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547578
methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 134859578
tert-butyl (2S,3S)-3-[(2R,3S)-3-hydroxy-1-methoxy-4,4-dimethyl-1-oxopentan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 44128067
1-Acetyl-2,2-dicarboethoxy-4-n-propyl-5-hydroxy pyrrolidine
CID 540384
tert-butyl (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10830351

Frequently Asked Questions

What is the IUPAC name of hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate (CID 91611075) is hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate is CCCCCCOC(=O)[C@@H]1N(C)C(=O)[C@H]([C@@H](O)C(C)C)[C@]1(C)O.
What is the InChIKey of hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is RDPPJIBWTNMLBA-WSMBLCCSSA-N. The full InChI is InChI=1S/C17H31NO5/c1-6-7-8-9-10-23-16(21)14-17(4,22)12(13(19)11(2)3)15(20)18(14)5/h11-14,19,22H,6-10H2,1-5H3/t12-,13-,14-,17-/m0/s1.
What are the key properties of hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate?
hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 91611075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).