methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate

C12H18N2O4S — CID 79415372

IUPACmethyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC2CCS(=O)(=O)CC2)[nH]1
InChIInChI=1S/C12H18N2O4S/c1-18-12(15)11-3-2-10(14-11)8-13-9-4-6-19(16,17)7-5-9/h2-3,9,13-14H,4-8H2,1H3
InChIKeyMQXOTVQAEJGUFU-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.47
Rot. Bonds4

About methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415372) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415372
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC2CCS(=O)(=O)CC2)[nH]1
InChIInChI=1S/C12H18N2O4S/c1-18-12(15)11-3-2-10(14-11)8-13-9-4-6-19(16,17)7-5-9/h2-3,9,13-14H,4-8H2,1H3
InChIKeyMQXOTVQAEJGUFU-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

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Related Compounds

methyl 5-[[(4-ethylcyclohexyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415880
methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 114543965
methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415953
methyl 5-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79416389
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416139
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide
CID 43511571
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415396
methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate (CID 79415372) is methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNC2CCS(=O)(=O)CC2)[nH]1.
What is the InChIKey of methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is MQXOTVQAEJGUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-12(15)11-3-2-10(14-11)8-13-9-4-6-19(16,17)7-5-9/h2-3,9,13-14H,4-8H2,1H3.
What are the key properties of methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[(1,1-dioxothian-4-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-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).