tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate

C12H23NO4 — CID 125448936

IUPACtert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)[C@](C)(CO)C1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(15)13-7-9(16-5)6-12(13,4)8-14/h9,14H,6-8H2,1-5H3/t9-,12+/m1/s1
InChIKeyBPQDFEAZIMHEIB-SKDRFNHKSA-N
MW245.32 g/mol
LogP1.39
Rot. Bonds2

About tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 125448936) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate
PubChem CID125448936
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)[C@](C)(CO)C1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(15)13-7-9(16-5)6-12(13,4)8-14/h9,14H,6-8H2,1-5H3/t9-,12+/m1/s1
InChIKeyBPQDFEAZIMHEIB-SKDRFNHKSA-N
XLogP1.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 125424082
tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 126838253
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282
(2S,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid
CID 125425168
(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid
CID 125425167
(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid
CID 125425165
(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 125425287
tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770
(2S,4R)-4-aminooxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90726788
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
tert-butyl 2-(hydroxymethyl)-2,5,5-trimethylpyrrolidine-1-carboxylate
CID 117274671
tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
CID 129462520

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate (CID 125448936) is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)[C@](C)(CO)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate?
The InChIKey is BPQDFEAZIMHEIB-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,3)17-10(15)13-7-9(16-5)6-12(13,4)8-14/h9,14H,6-8H2,1-5H3/t9-,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 125448936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).