methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H23NO5 — CID 66599860

IUPACmethyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)c1ccc(CO)cc1
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-9-13(14(19)21-4)12-7-5-11(10-18)6-8-12/h5-8,13,18H,9-10H2,1-4H3,(H,17,20)
InChIKeyLLMWFXCKBRVMBJ-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.96
Rot. Bonds5

About methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 66599860) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID66599860
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)c1ccc(CO)cc1
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-9-13(14(19)21-4)12-7-5-11(10-18)6-8-12/h5-8,13,18H,9-10H2,1-4H3,(H,17,20)
InChIKeyLLMWFXCKBRVMBJ-UHFFFAOYSA-N
XLogP1.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176719173
methyl 2-[4-(methylcarbamoyloxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175994947
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175994841
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-[[4-(hydroxymethyl)phenyl]methoxy]ethyl]carbamate
CID 172597356
tert-butyl N-[2-[4-(2-methoxyethyl)phenyl]propyl]carbamate
CID 174316953

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 66599860) is methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CNC(=O)OC(C)(C)C)c1ccc(CO)cc1.
What is the InChIKey of methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LLMWFXCKBRVMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-9-13(14(19)21-4)12-7-5-11(10-18)6-8-12/h5-8,13,18H,9-10H2,1-4H3,(H,17,20).
What are the key properties of methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 309.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 66599860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).