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

C17H31NO5 — CID 69134212

IUPACmethyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCN1C(=O)[C@H]([C@@H](O)C(C)C)[C@](C)(O)[C@@H]1C(=O)OC
InChIInChI=1S/C17H31NO5/c1-6-7-8-9-10-18-14(16(21)23-5)17(4,22)12(15(18)20)13(19)11(2)3/h11-14,19,22H,6-10H2,1-5H3/t12-,13-,14-,17-/m0/s1
InChIKeyLMBUDZPSAGUNDX-WSMBLCCSSA-N
MW329.44 g/mol
LogP1.33
Rot. Bonds8

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

methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 69134212) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID69134212
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Namemethyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCN1C(=O)[C@H]([C@@H](O)C(C)C)[C@](C)(O)[C@@H]1C(=O)OC
InChIInChI=1S/C17H31NO5/c1-6-7-8-9-10-18-14(16(21)23-5)17(4,22)12(15(18)20)13(19)11(2)3/h11-14,19,22H,6-10H2,1-5H3/t12-,13-,14-,17-/m0/s1
InChIKeyLMBUDZPSAGUNDX-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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate (CID 69134212) is methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate is CCCCCCN1C(=O)[C@H]([C@@H](O)C(C)C)[C@](C)(O)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is LMBUDZPSAGUNDX-WSMBLCCSSA-N. The full InChI is InChI=1S/C17H31NO5/c1-6-7-8-9-10-18-14(16(21)23-5)17(4,22)12(15(18)20)13(19)11(2)3/h11-14,19,22H,6-10H2,1-5H3/t12-,13-,14-,17-/m0/s1.
What are the key properties of methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-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 methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 69134212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).