1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone

C12H24N2OS — CID 112630515

IUPAC1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone
SMILESCC(N)C1CCN(C(=O)CSC(C)(C)C)C1
InChIInChI=1S/C12H24N2OS/c1-9(13)10-5-6-14(7-10)11(15)8-16-12(2,3)4/h9-10H,5-8,13H2,1-4H3
InChIKeyXTEZRHJVQGUEBB-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.71
Rot. Bonds3

About 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone

1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone (PubChem CID 112630515) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone
PubChem CID112630515
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone
SMILESCC(N)C1CCN(C(=O)CSC(C)(C)C)C1
InChIInChI=1S/C12H24N2OS/c1-9(13)10-5-6-14(7-10)11(15)8-16-12(2,3)4/h9-10H,5-8,13H2,1-4H3
InChIKeyXTEZRHJVQGUEBB-UHFFFAOYSA-N
XLogP1.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
CID 119517514
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one
CID 131070818
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
CID 103975895
[3-(1-aminoethyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 112630526
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone
CID 119594473
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 119595149
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone
CID 119594069
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112603383
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 112630745
1-[4-(1-aminoethyl)piperidin-1-yl]-3-ethylpentan-1-one;hydrochloride
CID 119518372
[3-(1-aminoethyl)pyrrolidin-1-yl]-cyclooctylmethanone
CID 112630786

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone?
The IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone (CID 112630515) is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone.
What is the SMILES notation for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone?
The canonical SMILES for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone is CC(N)C1CCN(C(=O)CSC(C)(C)C)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone?
The InChIKey is XTEZRHJVQGUEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-9(13)10-5-6-14(7-10)11(15)8-16-12(2,3)4/h9-10H,5-8,13H2,1-4H3.
What are the key properties of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone?
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone has a molecular weight of 244.40 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone is sourced from PubChem (CID 112630515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).