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

C17H23NO4 — CID 141484456

IUPACmethyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-12-11-14-7-5-13(6-8-14)9-10-15(19)21-4/h5-10H,11-12H2,1-4H3,(H,18,20)/b10-9+
InChIKeyMDUMOKSOKJVUGU-MDZDMXLPSA-N
MW305.37 g/mol
LogP2.94
Rot. Bonds5

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

methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate (PubChem CID 141484456) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
PubChem CID141484456
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-12-11-14-7-5-13(6-8-14)9-10-15(19)21-4/h5-10H,11-12H2,1-4H3,(H,18,20)/b10-9+
InChIKeyMDUMOKSOKJVUGU-MDZDMXLPSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate
CID 170490376
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate (CID 141484456) is methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate?
The InChIKey is MDUMOKSOKJVUGU-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-12-11-14-7-5-13(6-8-14)9-10-15(19)21-4/h5-10H,11-12H2,1-4H3,(H,18,20)/b10-9+.
What are the key properties of methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate 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 (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 141484456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).