methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate

C16H23NO6 — CID 170832403

IUPACmethyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO6/c1-16(2,3)23-15(21)17-9-12(18)13(19)10-6-5-7-11(8-10)14(20)22-4/h5-8,12-13,18-19H,9H2,1-4H3,(H,17,21)
InChIKeyHBECYZLUAATNTH-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.39
Rot. Bonds5

About methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate

methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate (PubChem CID 170832403) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
PubChem CID170832403
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Namemethyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO6/c1-16(2,3)23-15(21)17-9-12(18)13(19)10-6-5-7-11(8-10)14(20)22-4/h5-8,12-13,18-19H,9H2,1-4H3,(H,17,21)
InChIKeyHBECYZLUAATNTH-UHFFFAOYSA-N
XLogP1.39
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate
CID 170832983
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
methyl 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132
tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
CID 170832544
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170820164
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
CID 170832490
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
CID 170832938
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The IUPAC name of methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate (CID 170832403) is methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate.
What is the SMILES notation for methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The canonical SMILES for methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate is COC(=O)c1cccc(C(O)C(O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The InChIKey is HBECYZLUAATNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-16(2,3)23-15(21)17-9-12(18)13(19)10-6-5-7-11(8-10)14(20)22-4/h5-8,12-13,18-19H,9H2,1-4H3,(H,17,21).
What are the key properties of methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate has a molecular weight of 325.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate is sourced from PubChem (CID 170832403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).