1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate

C19H33NO6 — CID 166855734

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate
SMILESCC[C@H](CCC=O)CCO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C19H33NO6/c1-6-14(8-7-12-21)10-13-25-15-9-11-20(16(15)17(22)24-5)18(23)26-19(2,3)4/h12,14-16H,6-11,13H2,1-5H3/t14-,15-,16+/m1/s1
InChIKeyDDMFDFLVMICFKJ-OAGGEKHMSA-N
MW371.47 g/mol
LogP2.95
Rot. Bonds9

About 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 166855734) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID166855734
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate
SMILESCC[C@H](CCC=O)CCO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C19H33NO6/c1-6-14(8-7-12-21)10-13-25-15-9-11-20(16(15)17(22)24-5)18(23)26-19(2,3)4/h12,14-16H,6-11,13H2,1-5H3/t14-,15-,16+/m1/s1
InChIKeyDDMFDFLVMICFKJ-OAGGEKHMSA-N
XLogP2.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate
CID 118266692
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 143352931
1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate
CID 139572753
1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 159074162
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
1-O-tert-butyl 2-O-methyl 3-propan-2-ylpiperidine-1,2-dicarboxylate
CID 146675677
1-O,4-O-ditert-butyl 2-O-methyl (2R,3S)-3-[(cyclopropylamino)methyl]piperazine-1,2,4-tricarboxylate
CID 118359707
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220
1-O-tert-butyl 2-O-methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 143106522
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate (CID 166855734) is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate is CC[C@H](CCC=O)CCO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is DDMFDFLVMICFKJ-OAGGEKHMSA-N. The full InChI is InChI=1S/C19H33NO6/c1-6-14(8-7-12-21)10-13-25-15-9-11-20(16(15)17(22)24-5)18(23)26-19(2,3)4/h12,14-16H,6-11,13H2,1-5H3/t14-,15-,16+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 371.47 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 166855734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).