(2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate

C15H15NO7 — CID 54213280

IUPAC(2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate
SMILESC#CC(=O)OCC(O)COC(=O)c1ccc(OC(=O)NC)cc1
InChIInChI=1S/C15H15NO7/c1-3-13(18)21-8-11(17)9-22-14(19)10-4-6-12(7-5-10)23-15(20)16-2/h1,4-7,11,17H,8-9H2,2H3,(H,16,20)
InChIKeyPXKLQBDWWGBTMT-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.10
Rot. Bonds6

About (2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate

(2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate (PubChem CID 54213280) has the molecular formula C15H15NO7 and a molecular weight of 321.29 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate
PubChem CID54213280
Molecular FormulaC15H15NO7
Molecular Weight321.29 g/mol
Exact Mass321.08
IUPAC Name(2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate
SMILESC#CC(=O)OCC(O)COC(=O)c1ccc(OC(=O)NC)cc1
InChIInChI=1S/C15H15NO7/c1-3-13(18)21-8-11(17)9-22-14(19)10-4-6-12(7-5-10)23-15(20)16-2/h1,4-7,11,17H,8-9H2,2H3,(H,16,20)
InChIKeyPXKLQBDWWGBTMT-UHFFFAOYSA-N
XLogP0.10
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate
CID 169320175
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
[4-(4-hydroxybenzoyl)phenyl] N-methylcarbamate
CID 117058910
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
diethyl-methyl-[4-(methylcarbamoyloxy)phenyl]phosphanium
CID 6332717
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
[4-(difluoromethoxy)phenyl] N-methylcarbamate
CID 165349276
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
CID 177277344
2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 157447966
[3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate
CID 162503771

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate?
The IUPAC name of (2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate (CID 54213280) is (2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate.
What is the SMILES notation for (2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate?
The canonical SMILES for (2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate is C#CC(=O)OCC(O)COC(=O)c1ccc(OC(=O)NC)cc1.
What is the InChIKey of (2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate?
The InChIKey is PXKLQBDWWGBTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO7/c1-3-13(18)21-8-11(17)9-22-14(19)10-4-6-12(7-5-10)23-15(20)16-2/h1,4-7,11,17H,8-9H2,2H3,(H,16,20).
What are the key properties of (2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate?
(2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate has a molecular weight of 321.29 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate is sourced from PubChem (CID 54213280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).