1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate

C14H23NO4 — CID 58748331

IUPAC1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C1CC1
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-7-10(9-5-6-9)11(8-15)12(16)18-4/h9-11H,5-8H2,1-4H3/t10-,11+/m1/s1
InChIKeyUJFBKQAYFROGQA-MNOVXSKESA-N
MW269.34 g/mol
LogP2.05
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate (PubChem CID 58748331) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate
PubChem CID58748331
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C1CC1
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-7-10(9-5-6-9)11(8-15)12(16)18-4/h9-11H,5-8H2,1-4H3/t10-,11+/m1/s1
InChIKeyUJFBKQAYFROGQA-MNOVXSKESA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-tert-butoxycarbonyl-4-cyclopropyl-pyrrolidine-3-carboxylic acid
CID 58748277
1-[(Tert-butoxy)carbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 68647170
1-[(Tert-butoxy)carbonyl]-3-cyclopropylpyrrolidine-3-carboxylic acid
CID 104704158
6-[(Tert-butoxy)carbonyl]-6-azaspiro[3.4]octane-8-carboxylic acid
CID 132362242
4-[(Tert-butoxy)carbonyl]-4-azaspiro[2.4]heptane-6-carboxylic acid
CID 105502919
4-((Tert-butoxy)carbonyl)-4-azaspiro(2.4)heptane-7-carboxylic acid
CID 105502920
2-Tert-butyl 6-ethyl 2-azabicyclo(3.1.0)hexane-2,6-dicarboxylate
CID 121229905
trans-1-(Tert-butoxycarbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 131887432
1-[(Tert-butoxy)carbonyl]-4-cyclopropyl-3-fluoropyrrolidine-3-carboxylic acid
CID 145913625
rel-(3R,4R)-1-[(tert-Butoxy)carbonyl]-4-(2,2-dimethylpropyl)pyrrolidine-3-carboxylic acid
CID 164630911
1-O-tert-butyl 3-O-methyl 5,5-diethyl-3-fluoropyrrolidine-1,3-dicarboxylate
CID 176385856
Tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 85374092

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate (CID 58748331) is 1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C1CC1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate?
The InChIKey is UJFBKQAYFROGQA-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-7-10(9-5-6-9)11(8-15)12(16)18-4/h9-11H,5-8H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 58748331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).