methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate

C16H21NO5 — CID 169468079

IUPACmethyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(O)c(C=CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-9-5-6-11-10-12(14(19)21-4)7-8-13(11)18/h5-8,10,18H,9H2,1-4H3,(H,17,20)
InChIKeyORVIZKNCEUVNCX-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.72
Rot. Bonds4

About methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate

methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate (PubChem CID 169468079) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
PubChem CID169468079
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(O)c(C=CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-9-5-6-11-10-12(14(19)21-4)7-8-13(11)18/h5-8,10,18H,9H2,1-4H3,(H,17,20)
InChIKeyORVIZKNCEUVNCX-UHFFFAOYSA-N
XLogP2.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491041
methyl 3-(3-acetamidoprop-1-enyl)-4-hydroxybenzoate
CID 169466032
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[3-(5-amino-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467247
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
methyl 4-hydroxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472193
tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate
CID 169468710
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
methyl 3-(3-acetamidoprop-1-enyl)-4-methylbenzoate
CID 169465993
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743
tert-butyl N-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate (CID 169468079) is methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate is COC(=O)c1ccc(O)c(C=CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
The InChIKey is ORVIZKNCEUVNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-9-5-6-11-10-12(14(19)21-4)7-8-13(11)18/h5-8,10,18H,9H2,1-4H3,(H,17,20).
What are the key properties of methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate has a molecular weight of 307.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate is sourced from PubChem (CID 169468079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).