methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate

C17H23NO4 — CID 169468041

IUPACmethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C=CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-10-6-9-13-7-5-8-14(11-13)12-15(19)21-4/h5-9,11H,10,12H2,1-4H3,(H,18,20)
InChIKeyXPINRUBVMBQFMK-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate

methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate (PubChem CID 169468041) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
PubChem CID169468041
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C=CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-10-6-9-13-7-5-8-14(11-13)12-15(19)21-4/h5-9,11H,10,12H2,1-4H3,(H,18,20)
InChIKeyXPINRUBVMBQFMK-UHFFFAOYSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
CID 169467521
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
methyl 2-[3-(3-aminoprop-1-enyl)phenyl]acetate
CID 169464038
methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate
CID 170496282
methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate
CID 170477090
tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate
CID 169467804
tert-butyl N-[[3-(3-hydroxyprop-1-enyl)phenyl]methyl]carbamate
CID 169454210
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
tert-butyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 169468204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate (CID 169468041) is methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate is COC(=O)Cc1cccc(C=CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate?
The InChIKey is XPINRUBVMBQFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-10-6-9-13-7-5-8-14(11-13)12-15(19)21-4/h5-9,11H,10,12H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate?
methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate has a molecular weight of 305.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate is sourced from PubChem (CID 169468041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).