ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate

C18H25NO4 — CID 170797134

IUPACethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)11-7-9-14-8-6-10-15(12-14)13-19-17(21)23-18(2,3)4/h6-10,12H,5,11,13H2,1-4H3,(H,19,21)
InChIKeyXKZVVQNNFQMQGU-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.68
Rot. Bonds6

About ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate

ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate (PubChem CID 170797134) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
PubChem CID170797134
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)11-7-9-14-8-6-10-15(12-14)13-19-17(21)23-18(2,3)4/h6-10,12H,5,11,13H2,1-4H3,(H,19,21)
InChIKeyXKZVVQNNFQMQGU-UHFFFAOYSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
tert-butyl N-[[3-(3-hydroxyprop-1-enyl)phenyl]methyl]carbamate
CID 169454210
ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate
CID 170796522
tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
CID 170490850
tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
CID 169467521
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
CID 169468041
tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine
CID 175940431
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 117494131
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate?
The IUPAC name of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate (CID 170797134) is ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate is CCOC(=O)CC=Cc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate?
The InChIKey is XKZVVQNNFQMQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-22-16(20)11-7-9-14-8-6-10-15(12-14)13-19-17(21)23-18(2,3)4/h6-10,12H,5,11,13H2,1-4H3,(H,19,21).
What are the key properties of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate?
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate has a molecular weight of 319.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate is sourced from PubChem (CID 170797134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).