[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone

C14H21N3O3 — CID 91793013

IUPAC[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
SMILESCCCc1ncncc1C(=O)N1C[C@H](OCC)[C@@H](O)C1
InChIInChI=1S/C14H21N3O3/c1-3-5-11-10(6-15-9-16-11)14(19)17-7-12(18)13(8-17)20-4-2/h6,9,12-13,18H,3-5,7-8H2,1-2H3/t12-,13-/m0/s1
InChIKeyVPEWJKJRDVZQNY-STQMWFEESA-N
MW279.34 g/mol
LogP0.65
Rot. Bonds5

About [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone

[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone (PubChem CID 91793013) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
PubChem CID91793013
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
SMILESCCCc1ncncc1C(=O)N1C[C@H](OCC)[C@@H](O)C1
InChIInChI=1S/C14H21N3O3/c1-3-5-11-10(6-15-9-16-11)14(19)17-7-12(18)13(8-17)20-4-2/h6,9,12-13,18H,3-5,7-8H2,1-2H3/t12-,13-/m0/s1
InChIKeyVPEWJKJRDVZQNY-STQMWFEESA-N
XLogP0.65
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone (CID 91793013) is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone is CCCc1ncncc1C(=O)N1C[C@H](OCC)[C@@H](O)C1.
What is the InChIKey of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone?
The InChIKey is VPEWJKJRDVZQNY-STQMWFEESA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-5-11-10(6-15-9-16-11)14(19)17-7-12(18)13(8-17)20-4-2/h6,9,12-13,18H,3-5,7-8H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone?
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone has a molecular weight of 279.34 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone is sourced from PubChem (CID 91793013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).