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

C17H23NO6 — CID 95568766

IUPAC[(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)OC[C@@H]2CCOCO2)c1
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(20)18-13-6-4-5-12(9-13)15(19)22-10-14-7-8-21-11-23-14/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKeyWZECYKWBMIFOOR-AWEZNQCLSA-N
MW337.37 g/mol
LogP2.95
Rot. Bonds4

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

[(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 95568766) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is [(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID95568766
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name[(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)OC[C@@H]2CCOCO2)c1
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(20)18-13-6-4-5-12(9-13)15(19)22-10-14-7-8-21-11-23-14/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKeyWZECYKWBMIFOOR-AWEZNQCLSA-N
XLogP2.95
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 95568766) is [(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1cccc(C(=O)OC[C@@H]2CCOCO2)c1.
What is the InChIKey of [(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is WZECYKWBMIFOOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO6/c1-17(2,3)24-16(20)18-13-6-4-5-12(9-13)15(19)22-10-14-7-8-21-11-23-14/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,18,20)/t14-/m0/s1.
What are the key properties of [(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 337.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1,3-dioxan-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 95568766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).