tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate

C10H17NO4S — CID 170718382

IUPACtert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(S(C)(=O)=O)C1
InChIInChI=1S/C10H17NO4S/c1-10(2,3)15-9(12)11-6-5-8(7-11)16(4,13)14/h5H,6-7H2,1-4H3
InChIKeyZYEGGBHGPBHXAO-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.17
Rot. Bonds1

About tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 170718382) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID170718382
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Nametert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(S(C)(=O)=O)C1
InChIInChI=1S/C10H17NO4S/c1-10(2,3)15-9(12)11-6-5-8(7-11)16(4,13)14/h5H,6-7H2,1-4H3
InChIKeyZYEGGBHGPBHXAO-UHFFFAOYSA-N
XLogP1.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 117205489
tert-butyl 4-methylsulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58374576
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 141408514
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 129261905
tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747
tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123597908
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate (CID 170718382) is tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(S(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is ZYEGGBHGPBHXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-10(2,3)15-9(12)11-6-5-8(7-11)16(4,13)14/h5H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 247.32 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 170718382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).