methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate

C16H21NO4S — CID 122157832

IUPACmethyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO4S/c1-21-16(18)15-5-3-2-4-12(15)10-17(13-6-7-13)14-8-9-22(19,20)11-14/h2-5,13-14H,6-11H2,1H3
InChIKeyWXQBXWSFUWIEPX-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.62
Rot. Bonds5

About methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate

methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate (PubChem CID 122157832) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
PubChem CID122157832
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO4S/c1-21-16(18)15-5-3-2-4-12(15)10-17(13-6-7-13)14-8-9-22(19,20)11-14/h2-5,13-14H,6-11H2,1H3
InChIKeyWXQBXWSFUWIEPX-UHFFFAOYSA-N
XLogP1.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
CID 104824404
methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
CID 109026668
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
CID 109003544
methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028774
methyl 2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzoate
CID 82969182
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 107119372
methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate
CID 102632732
methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
CID 7763982
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
CID 113176089
methyl 2-[[cyclopropylmethyl(methyl)amino]methyl]benzoate
CID 82969568
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate (CID 122157832) is methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate is COC(=O)c1ccccc1CN(C1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate?
The InChIKey is WXQBXWSFUWIEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-21-16(18)15-5-3-2-4-12(15)10-17(13-6-7-13)14-8-9-22(19,20)11-14/h2-5,13-14H,6-11H2,1H3.
What are the key properties of methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate?
methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate has a molecular weight of 323.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 122157832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).