ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate

C17H25NO5 — CID 67151474

IUPACethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
SMILESCCOC(=O)c1ccc(CC(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO5/c1-5-22-15(20)13-8-6-12(7-9-13)10-14(11-19)18-16(21)23-17(2,3)4/h6-9,14,19H,5,10-11H2,1-4H3,(H,18,21)
InChIKeyFPBZPPUYZBNJGT-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.29
Rot. Bonds6

About ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate

ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate (PubChem CID 67151474) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
PubChem CID67151474
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nameethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
SMILESCCOC(=O)c1ccc(CC(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO5/c1-5-22-15(20)13-8-6-12(7-9-13)10-14(11-19)18-16(21)23-17(2,3)4/h6-9,14,19H,5,10-11H2,1-4H3,(H,18,21)
InChIKeyFPBZPPUYZBNJGT-UHFFFAOYSA-N
XLogP2.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
CID 161149960
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
tert-butyl N-[1-[4-(tert-butylsulfamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate
CID 10861991
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl N-[(2R)-1-hydroxy-3-(3-methyl-4-phenylphenyl)propan-2-yl]carbamate
CID 145184605
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The IUPAC name of ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate (CID 67151474) is ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate.
What is the SMILES notation for ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The canonical SMILES for ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate is CCOC(=O)c1ccc(CC(CO)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The InChIKey is FPBZPPUYZBNJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-22-15(20)13-8-6-12(7-9-13)10-14(11-19)18-16(21)23-17(2,3)4/h6-9,14,19H,5,10-11H2,1-4H3,(H,18,21).
What are the key properties of ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate has a molecular weight of 323.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate is sourced from PubChem (CID 67151474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).