methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate

C12H18N2O4S — CID 79415953

IUPACmethyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC2(C)CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C12H18N2O4S/c1-12(5-6-19(16,17)8-12)13-7-9-3-4-10(14-9)11(15)18-2/h3-4,13-14H,5-8H2,1-2H3
InChIKeyJBUMNWHWSFVHFZ-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.47
Rot. Bonds4

About methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415953) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415953
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC2(C)CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C12H18N2O4S/c1-12(5-6-19(16,17)8-12)13-7-9-3-4-10(14-9)11(15)18-2/h3-4,13-14H,5-8H2,1-2H3
InChIKeyJBUMNWHWSFVHFZ-UHFFFAOYSA-N
XLogP0.47
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate
CID 43424921
methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415372
2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679702
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679743
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 103998216
methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate
CID 126425416
N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679696
3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 78994337
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424910
4-(methoxymethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 43020389
2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 112606448

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate (CID 79415953) is methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNC2(C)CCS(=O)(=O)C2)[nH]1.
What is the InChIKey of methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is JBUMNWHWSFVHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(5-6-19(16,17)8-12)13-7-9-3-4-10(14-9)11(15)18-2/h3-4,13-14H,5-8H2,1-2H3.
What are the key properties of methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).