2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate

C13H21NO5 — CID 121299771

IUPAC2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(C)=O)C1
InChIInChI=1S/C13H21NO5/c1-8(15)14-7-9(11(16)18-5)6-10(14)12(17)19-13(2,3)4/h9-10H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyBOLMJHMXQBVMIU-UWVGGRQHSA-N
MW271.31 g/mol
LogP0.74
Rot. Bonds2

About 2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate (PubChem CID 121299771) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate
PubChem CID121299771
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(C)=O)C1
InChIInChI=1S/C13H21NO5/c1-8(15)14-7-9(11(16)18-5)6-10(14)12(17)19-13(2,3)4/h9-10H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyBOLMJHMXQBVMIU-UWVGGRQHSA-N
XLogP0.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate
CID 141278726
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 2-O-methyl (4R)-4-carbamothioylpyrrolidine-1,2-dicarboxylate
CID 170299525
2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid
CID 154464394
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate
CID 155757059
1-O-tert-butyl 2-O-methyl 4-(cyclopropylcarbamoyl)pyrrolidine-1,2-dicarboxylate
CID 141428293
methyl (2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
CID 68783726
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222303
1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate
CID 146155213
1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222304

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate (CID 121299771) is 2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(C)=O)C1.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate?
The InChIKey is BOLMJHMXQBVMIU-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21NO5/c1-8(15)14-7-9(11(16)18-5)6-10(14)12(17)19-13(2,3)4/h9-10H,6-7H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 121299771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).