[4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

C15H22N2O2S — CID 115439243

IUPAC[4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESNCC1(C(=O)N2CCCC2c2ccsc2)CCOCC1
InChIInChI=1S/C15H22N2O2S/c16-11-15(4-7-19-8-5-15)14(18)17-6-1-2-13(17)12-3-9-20-10-12/h3,9-10,13H,1-2,4-8,11,16H2
InChIKeyRWRRRMXPJYDQPD-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.17
Rot. Bonds3

About [4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

[4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (PubChem CID 115439243) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
PubChem CID115439243
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name[4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESNCC1(C(=O)N2CCCC2c2ccsc2)CCOCC1
InChIInChI=1S/C15H22N2O2S/c16-11-15(4-7-19-8-5-15)14(18)17-6-1-2-13(17)12-3-9-20-10-12/h3,9-10,13H,1-2,4-8,11,16H2
InChIKeyRWRRRMXPJYDQPD-UHFFFAOYSA-N
XLogP2.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (CID 115439243) is [4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is NCC1(C(=O)N2CCCC2c2ccsc2)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is RWRRRMXPJYDQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c16-11-15(4-7-19-8-5-15)14(18)17-6-1-2-13(17)12-3-9-20-10-12/h3,9-10,13H,1-2,4-8,11,16H2.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
[4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 294.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 115439243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).