3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone

C13H21NO3 — CID 97100935

IUPAC3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOC[C@H]1CCN(C(=O)C2=CCCCO2)C1
InChIInChI=1S/C13H21NO3/c1-2-16-10-11-6-7-14(9-11)13(15)12-5-3-4-8-17-12/h5,11H,2-4,6-10H2,1H3/t11-/m0/s1
InChIKeyGRCUQQAZHWWZGQ-NSHDSACASA-N
MW239.31 g/mol
LogP1.57
Rot. Bonds4

About 3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone

3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 97100935) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID97100935
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOC[C@H]1CCN(C(=O)C2=CCCCO2)C1
InChIInChI=1S/C13H21NO3/c1-2-16-10-11-6-7-14(9-11)13(15)12-5-3-4-8-17-12/h5,11H,2-4,6-10H2,1H3/t11-/m0/s1
InChIKeyGRCUQQAZHWWZGQ-NSHDSACASA-N
XLogP1.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-pyran-6-yl-(2,5-dimethylpyrrolidin-1-yl)methanone
CID 71920394
3,4-dihydro-2H-pyran-6-yl-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 71925393
3,4-dihydro-2H-pyran-6-yl-[3-(ethoxymethyl)pyrrolidin-1-yl]methanone
CID 71924957
2-{[3-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one
CID 91767875
3,4-dihydro-2H-pyran-6-yl-[(3R)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
CID 97100934
2-[(3R)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
CID 100033507
2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
CID 100033509
[5-(3-methylbut-2-enyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
CID 102418349
3,4-dihydro-2H-pyran-6-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 109873412
3,4-dihydro-2H-pyran-6-yl-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023452
5-methoxy-2-{[methyl(tetrahydrofuran-3-ylmethyl)amino]methyl}-4H-pyran-4-one
CID 131931995
3,4-dihydro-2H-pyran-6-yl-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 132345853

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone (CID 97100935) is 3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone is CCOC[C@H]1CCN(C(=O)C2=CCCCO2)C1.
What is the InChIKey of 3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GRCUQQAZHWWZGQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-16-10-11-6-7-14(9-11)13(15)12-5-3-4-8-17-12/h5,11H,2-4,6-10H2,1H3/t11-/m0/s1.
What are the key properties of 3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 239.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-6-yl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97100935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).