4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile

C16H27N3O3 — CID 86283586

IUPAC4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile
SMILESCCN(C)C[C@@H]1CN(C(=O)C2(C#N)CCOCC2)C[C@@H]1CO
InChIInChI=1S/C16H27N3O3/c1-3-18(2)8-13-9-19(10-14(13)11-20)15(21)16(12-17)4-6-22-7-5-16/h13-14,20H,3-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyKHGBYMDEIKFZIE-ZIAGYGMSSA-N
MW309.41 g/mol
LogP0.33
Rot. Bonds5

About 4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile

4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile (PubChem CID 86283586) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile
PubChem CID86283586
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile
SMILESCCN(C)C[C@@H]1CN(C(=O)C2(C#N)CCOCC2)C[C@@H]1CO
InChIInChI=1S/C16H27N3O3/c1-3-18(2)8-13-9-19(10-14(13)11-20)15(21)16(12-17)4-6-22-7-5-16/h13-14,20H,3-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyKHGBYMDEIKFZIE-ZIAGYGMSSA-N
XLogP0.33
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile (CID 86283586) is 4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile is CCN(C)C[C@@H]1CN(C(=O)C2(C#N)CCOCC2)C[C@@H]1CO.
What is the InChIKey of 4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile?
The InChIKey is KHGBYMDEIKFZIE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-3-18(2)8-13-9-19(10-14(13)11-20)15(21)16(12-17)4-6-22-7-5-16/h13-14,20H,3-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile?
4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile has a molecular weight of 309.41 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile is sourced from PubChem (CID 86283586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).