methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate

C13H18N4O3 — CID 122139938

IUPACmethyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)Nc2ccncn2)C[C@H]1C
InChIInChI=1S/C13H18N4O3/c1-9-6-17(7-13(9,2)11(18)20-3)12(19)16-10-4-5-14-8-15-10/h4-5,8-9H,6-7H2,1-3H3,(H,14,15,16,19)/t9-,13-/m1/s1
InChIKeyPJAWSODWGIAAFD-NOZJJQNGSA-N
MW278.31 g/mol
LogP1.14
Rot. Bonds2

About methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate

methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate (PubChem CID 122139938) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate
PubChem CID122139938
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Namemethyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)Nc2ccncn2)C[C@H]1C
InChIInChI=1S/C13H18N4O3/c1-9-6-17(7-13(9,2)11(18)20-3)12(19)16-10-4-5-14-8-15-10/h4-5,8-9H,6-7H2,1-3H3,(H,14,15,16,19)/t9-,13-/m1/s1
InChIKeyPJAWSODWGIAAFD-NOZJJQNGSA-N
XLogP1.14
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate (CID 122139938) is methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate is COC(=O)[C@]1(C)CN(C(=O)Nc2ccncn2)C[C@H]1C.
What is the InChIKey of methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate?
The InChIKey is PJAWSODWGIAAFD-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9-6-17(7-13(9,2)11(18)20-3)12(19)16-10-4-5-14-8-15-10/h4-5,8-9H,6-7H2,1-3H3,(H,14,15,16,19)/t9-,13-/m1/s1.
What are the key properties of methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate?
methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 122139938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).