(1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C17H23NO6S — CID 71900579

IUPAC(1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)OC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H23NO6S/c1-17(2,3)24-16(20)18-10-12-4-6-13(7-5-12)15(19)23-14-8-9-25(21,22)11-14/h4-7,14H,8-11H2,1-3H3,(H,18,20)
InChIKeyLJSGGZXHNMOIHN-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.06
Rot. Bonds4

About (1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

(1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 71900579) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID71900579
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name(1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)OC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H23NO6S/c1-17(2,3)24-16(20)18-10-12-4-6-13(7-5-12)15(19)23-14-8-9-25(21,22)11-14/h4-7,14H,8-11H2,1-3H3,(H,18,20)
InChIKeyLJSGGZXHNMOIHN-UHFFFAOYSA-N
XLogP2.06
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate with MolForge

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Related Compounds

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methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
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tert-butyl N-[[4-[cyclohexyl(ethyl)carbamoyl]phenyl]methyl]carbamate
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tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
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tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[[4-(2-methylpiperidine-1-carbonyl)phenyl]methyl]carbamate
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tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 71900579) is (1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is CC(C)(C)OC(=O)NCc1ccc(C(=O)OC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is LJSGGZXHNMOIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-17(2,3)24-16(20)18-10-12-4-6-13(7-5-12)15(19)23-14-8-9-25(21,22)11-14/h4-7,14H,8-11H2,1-3H3,(H,18,20).
What are the key properties of (1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
(1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 369.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 71900579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).