1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

C12H16N2O5S — CID 79325127

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O5S/c15-11(7-14-4-1-2-10(14)12(16)17)13-6-9-3-5-20(18,19)8-9/h1-2,4,9H,3,5-8H2,(H,13,15)(H,16,17)
InChIKeyITAQLMLDQHKDNI-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.26
Rot. Bonds5

About 1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79325127) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79325127
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O5S/c15-11(7-14-4-1-2-10(14)12(16)17)13-6-9-3-5-20(18,19)8-9/h1-2,4,9H,3,5-8H2,(H,13,15)(H,16,17)
InChIKeyITAQLMLDQHKDNI-UHFFFAOYSA-N
XLogP-0.26
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324704
1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324424
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006761
1-[2-[(2-methyloxolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 114106805
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 125432791
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021405
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021406
2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 124865663
N-[(1,1-dioxothiolan-3-yl)methyl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 86895490
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79325127) is 1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is O=C(Cn1cccc1C(=O)O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is ITAQLMLDQHKDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c15-11(7-14-4-1-2-10(14)12(16)17)13-6-9-3-5-20(18,19)8-9/h1-2,4,9H,3,5-8H2,(H,13,15)(H,16,17).
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).