methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate

C13H17NO4S — CID 43177605

IUPACmethyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO4S/c1-18-13(15)11-4-2-10(3-5-11)8-14-12-6-7-19(16,17)9-12/h2-5,12,14H,6-9H2,1H3
InChIKeyRWENVHWZXVNAAI-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.75
Rot. Bonds4

About methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate

methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate (PubChem CID 43177605) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
PubChem CID43177605
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO4S/c1-18-13(15)11-4-2-10(3-5-11)8-14-12-6-7-19(16,17)9-12/h2-5,12,14H,6-9H2,1H3
InChIKeyRWENVHWZXVNAAI-UHFFFAOYSA-N
XLogP0.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate with MolForge

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Related Compounds

4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate
CID 7174131
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide
CID 43511571
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
methyl 4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzoate
CID 103656733
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate (CID 43177605) is methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate?
The InChIKey is RWENVHWZXVNAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-18-13(15)11-4-2-10(3-5-11)8-14-12-6-7-19(16,17)9-12/h2-5,12,14H,6-9H2,1H3.
What are the key properties of methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate?
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate has a molecular weight of 283.35 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 43177605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).