tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate

C16H23N3O5 — CID 20788693

IUPACtert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)nc(OC)n1
InChIInChI=1S/C16H23N3O5/c1-16(2,3)24-14(21)11-7-6-8-19(11)13(20)10-9-12(22-4)18-15(17-10)23-5/h9,11H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyZZTDAKYQKVWBKW-NSHDSACASA-N
MW337.38 g/mol
LogP1.44
Rot. Bonds4

About tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 20788693) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate
PubChem CID20788693
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Nametert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)nc(OC)n1
InChIInChI=1S/C16H23N3O5/c1-16(2,3)24-14(21)11-7-6-8-19(11)13(20)10-9-12(22-4)18-15(17-10)23-5/h9,11H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyZZTDAKYQKVWBKW-NSHDSACASA-N
XLogP1.44
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999348
tert-butyl (2R)-1-(6-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999997
(2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 95200637
tert-butyl (2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998555
tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 81004208
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999187
tert-butyl (2R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 80998731
tert-butyl (2R)-1-(5-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774541
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate (CID 20788693) is tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate is COc1cc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)nc(OC)n1.
What is the InChIKey of tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ZZTDAKYQKVWBKW-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N3O5/c1-16(2,3)24-14(21)11-7-6-8-19(11)13(20)10-9-12(22-4)18-15(17-10)23-5/h9,11H,6-8H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 20788693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).