[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C19H31N3O5S — CID 18102862

IUPAC[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C19H31N3O5S/c1-13(2)22(14(3)4)18(23)15(5)27-19(24)17-11-16(12-20(17)6)28(25,26)21-9-7-8-10-21/h11-15H,7-10H2,1-6H3
InChIKeyDMWISUZKPAJENW-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.00
Rot. Bonds7

About [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 18102862) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID18102862
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C19H31N3O5S/c1-13(2)22(14(3)4)18(23)15(5)27-19(24)17-11-16(12-20(17)6)28(25,26)21-9-7-8-10-21/h11-15H,7-10H2,1-6H3
InChIKeyDMWISUZKPAJENW-UHFFFAOYSA-N
XLogP2.00
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463158
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463160
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 38525294
(2-oxooxolan-3-yl) 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 42923596
3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid
CID 119170435
N-tert-butyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 20969680
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 18275620
1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate
CID 30065015
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463542
1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 43644167
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648554

Frequently Asked Questions

What is the IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 18102862) is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is CC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is DMWISUZKPAJENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-13(2)22(14(3)4)18(23)15(5)27-19(24)17-11-16(12-20(17)6)28(25,26)21-9-7-8-10-21/h11-15H,7-10H2,1-6H3.
What are the key properties of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 18102862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).