4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one

C15H23N3O4 — CID 91794983

IUPAC4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
SMILESCCO[C@H]1CN(C(=O)c2cc(CC(C)C)[nH]c(=O)n2)C[C@@H]1O
InChIInChI=1S/C15H23N3O4/c1-4-22-13-8-18(7-12(13)19)14(20)11-6-10(5-9(2)3)16-15(21)17-11/h6,9,12-13,19H,4-5,7-8H2,1-3H3,(H,16,17,21)/t12-,13-/m0/s1
InChIKeyITMNQLKKFRBQTN-STQMWFEESA-N
MW309.37 g/mol
LogP0.19
Rot. Bonds5

About 4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one

4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one (PubChem CID 91794983) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
PubChem CID91794983
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
SMILESCCO[C@H]1CN(C(=O)c2cc(CC(C)C)[nH]c(=O)n2)C[C@@H]1O
InChIInChI=1S/C15H23N3O4/c1-4-22-13-8-18(7-12(13)19)14(20)11-6-10(5-9(2)3)16-15(21)17-11/h6,9,12-13,19H,4-5,7-8H2,1-3H3,(H,16,17,21)/t12-,13-/m0/s1
InChIKeyITMNQLKKFRBQTN-STQMWFEESA-N
XLogP0.19
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one (CID 91794983) is 4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one is CCO[C@H]1CN(C(=O)c2cc(CC(C)C)[nH]c(=O)n2)C[C@@H]1O.
What is the InChIKey of 4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
The InChIKey is ITMNQLKKFRBQTN-STQMWFEESA-N. The full InChI is InChI=1S/C15H23N3O4/c1-4-22-13-8-18(7-12(13)19)14(20)11-6-10(5-9(2)3)16-15(21)17-11/h6,9,12-13,19H,4-5,7-8H2,1-3H3,(H,16,17,21)/t12-,13-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one has a molecular weight of 309.37 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 91794983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).