3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate

C13H23NO4 — CID 155109216

IUPAC3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate
SMILESCCC(C)(C)OC(=O)N1CC[C@H](C(=O)OC)[C@@H]1C
InChIInChI=1S/C13H23NO4/c1-6-13(3,4)18-12(16)14-8-7-10(9(14)2)11(15)17-5/h9-10H,6-8H2,1-5H3/t9-,10-/m0/s1
InChIKeyKYZYLAYFDAGVBY-UWVGGRQHSA-N
MW257.33 g/mol
LogP2.19
Rot. Bonds3

About 3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate

3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate (PubChem CID 155109216) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate
PubChem CID155109216
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate
SMILESCCC(C)(C)OC(=O)N1CC[C@H](C(=O)OC)[C@@H]1C
InChIInChI=1S/C13H23NO4/c1-6-13(3,4)18-12(16)14-8-7-10(9(14)2)11(15)17-5/h9-10H,6-8H2,1-5H3/t9-,10-/m0/s1
InChIKeyKYZYLAYFDAGVBY-UWVGGRQHSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate
CID 90404337
methyl 1-carbamoyl-2-methylpyrrolidine-3-carboxylate
CID 130605326
methyl 1-ethyl-2-methylpyrrolidine-3-carboxylate
CID 126995651
methyl 1-(2-amino-2-methylpropyl)-2-methylpyrrolidine-3-carboxylate
CID 120857753
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
tert-butyl (2S)-3-methoxy-2-methylpyrrolidine-1-carboxylate
CID 166870611
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 167236979
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
tert-butyl 3-(cyclopropylamino)-2-methylpyrrolidine-1-carboxylate
CID 83851054

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate (CID 155109216) is 3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate is CCC(C)(C)OC(=O)N1CC[C@H](C(=O)OC)[C@@H]1C.
What is the InChIKey of 3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate?
The InChIKey is KYZYLAYFDAGVBY-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-13(3,4)18-12(16)14-8-7-10(9(14)2)11(15)17-5/h9-10H,6-8H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of 3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate?
3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 155109216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).