2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine

C16H27NS — CID 104688472

IUPAC2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine
SMILESCC(C)C1(Cc2ccc(C(C)(C)C)s2)CCCN1
InChIInChI=1S/C16H27NS/c1-12(2)16(9-6-10-17-16)11-13-7-8-14(18-13)15(3,4)5/h7-8,12,17H,6,9-11H2,1-5H3
InChIKeyXNKVXXPORSHMFP-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.37
Rot. Bonds3

About 2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine

2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine (PubChem CID 104688472) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine
PubChem CID104688472
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine
SMILESCC(C)C1(Cc2ccc(C(C)(C)C)s2)CCCN1
InChIInChI=1S/C16H27NS/c1-12(2)16(9-6-10-17-16)11-13-7-8-14(18-13)15(3,4)5/h7-8,12,17H,6,9-11H2,1-5H3
InChIKeyXNKVXXPORSHMFP-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine?
The IUPAC name of 2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine (CID 104688472) is 2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine.
What is the SMILES notation for 2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine?
The canonical SMILES for 2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine is CC(C)C1(Cc2ccc(C(C)(C)C)s2)CCCN1.
What is the InChIKey of 2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine?
The InChIKey is XNKVXXPORSHMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-12(2)16(9-6-10-17-16)11-13-7-8-14(18-13)15(3,4)5/h7-8,12,17H,6,9-11H2,1-5H3.
What are the key properties of 2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine?
2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine has a molecular weight of 265.47 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylpyrrolidine is sourced from PubChem (CID 104688472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).