[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate

C18H20N4O3 — CID 100667472

IUPAC[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate
SMILESNc1ncncc1C(=O)OC[C@@H]1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C18H20N4O3/c19-17-15(9-20-12-21-17)18(24)25-11-14-8-16(23)22(10-14)7-6-13-4-2-1-3-5-13/h1-5,9,12,14H,6-8,10-11H2,(H2,19,20,21)/t14-/m1/s1
InChIKeyDHZDLDKHWKXXQB-CQSZACIVSA-N
MW340.38 g/mol
LogP1.31
Rot. Bonds6

About [(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate

[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate (PubChem CID 100667472) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate
PubChem CID100667472
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate
SMILESNc1ncncc1C(=O)OC[C@@H]1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C18H20N4O3/c19-17-15(9-20-12-21-17)18(24)25-11-14-8-16(23)22(10-14)7-6-13-4-2-1-3-5-13/h1-5,9,12,14H,6-8,10-11H2,(H2,19,20,21)/t14-/m1/s1
InChIKeyDHZDLDKHWKXXQB-CQSZACIVSA-N
XLogP1.31
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate
CID 97082060
(1-benzyl-5-oxopyrrolidin-3-yl)methyl thieno[2,3-c]pyridine-4-carboxylate
CID 166243406
[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 2-(4-propan-2-ylsulfonylphenyl)acetate
CID 97348205
(1-benzyl-5-oxopyrrolidin-3-yl)methyl imidazo[1,2-a]pyridine-3-carboxylate
CID 71845380
ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate
CID 172906615
phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107
N-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-4-phenoxybutanamide
CID 110640189
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
2-(4-methylphenoxy)-N-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640198
2-(4-chlorophenoxy)-N-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640187
(1-benzyl-5-oxopyrrolidin-3-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 71987707

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate?
The IUPAC name of [(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate (CID 100667472) is [(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate.
What is the SMILES notation for [(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate?
The canonical SMILES for [(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate is Nc1ncncc1C(=O)OC[C@@H]1CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of [(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate?
The InChIKey is DHZDLDKHWKXXQB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N4O3/c19-17-15(9-20-12-21-17)18(24)25-11-14-8-16(23)22(10-14)7-6-13-4-2-1-3-5-13/h1-5,9,12,14H,6-8,10-11H2,(H2,19,20,21)/t14-/m1/s1.
What are the key properties of [(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate?
[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate is sourced from PubChem (CID 100667472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).