1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone

C15H24N2O3S — CID 97339114

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone
SMILESCCCN(CC(=O)c1cc(C)[nH]c1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N2O3S/c1-4-6-17(13-5-7-21(19,20)10-13)9-15(18)14-8-11(2)16-12(14)3/h8,13,16H,4-7,9-10H2,1-3H3/t13-/m1/s1
InChIKeyKMSOKFCCMMUXFD-CYBMUJFWSA-N
MW312.44 g/mol
LogP1.71
Rot. Bonds6

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone (PubChem CID 97339114) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone
PubChem CID97339114
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone
SMILESCCCN(CC(=O)c1cc(C)[nH]c1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N2O3S/c1-4-6-17(13-5-7-21(19,20)10-13)9-15(18)14-8-11(2)16-12(14)3/h8,13,16H,4-7,9-10H2,1-3H3/t13-/m1/s1
InChIKeyKMSOKFCCMMUXFD-CYBMUJFWSA-N
XLogP1.71
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone with MolForge

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Related Compounds

2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 55002176
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
2-[azetidin-3-yl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 66215694
2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
CID 136550072
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(oxan-4-yl)amino]ethanone
CID 43797473
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide
CID 78823697
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone
CID 62051579
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone
CID 55437399
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 109331431
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone (CID 97339114) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone is CCCN(CC(=O)c1cc(C)[nH]c1C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone?
The InChIKey is KMSOKFCCMMUXFD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-4-6-17(13-5-7-21(19,20)10-13)9-15(18)14-8-11(2)16-12(14)3/h8,13,16H,4-7,9-10H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone has a molecular weight of 312.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone is sourced from PubChem (CID 97339114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).