tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate

C11H19NO4 — CID 174682221

IUPACtert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate
SMILESCC1C[C@H](OC=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO4/c1-8-5-9(15-7-13)12(6-8)10(14)16-11(2,3)4/h7-9H,5-6H2,1-4H3/t8?,9-/m0/s1
InChIKeyCLSRMSLPYHGRMQ-GKAPJAKFSA-N
MW229.28 g/mol
LogP1.76
Rot. Bonds2

About tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate (PubChem CID 174682221) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate
PubChem CID174682221
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate
SMILESCC1C[C@H](OC=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO4/c1-8-5-9(15-7-13)12(6-8)10(14)16-11(2,3)4/h7-9H,5-6H2,1-4H3/t8?,9-/m0/s1
InChIKeyCLSRMSLPYHGRMQ-GKAPJAKFSA-N
XLogP1.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-fluoro-2-formyloxypyrrolidine-1-carboxylate
CID 166040386
tert-butyl (2R,4S)-4-fluoro-2-formyloxypyrrolidine-1-carboxylate
CID 121403612
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
tert-butyl (3R)-3-formyloxy-5-methylpiperidine-1-carboxylate
CID 175487566
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 142151746
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 26599271
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 147412354

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate (CID 174682221) is tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate is CC1C[C@H](OC=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate?
The InChIKey is CLSRMSLPYHGRMQ-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8-5-9(15-7-13)12(6-8)10(14)16-11(2,3)4/h7-9H,5-6H2,1-4H3/t8?,9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 174682221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).