2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate

C18H23NO6 — CID 155562899

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccccc1C(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO6/c1-18(2,3)25-17(22)19-11-12-24-16(21)10-9-14(20)13-7-5-6-8-15(13)23-4/h5-10H,11-12H2,1-4H3,(H,19,22)/b10-9+
InChIKeyUNDRTDNAKBQVOY-MDZDMXLPSA-N
MW349.38 g/mol
LogP2.50
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate (PubChem CID 155562899) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate
PubChem CID155562899
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccccc1C(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO6/c1-18(2,3)25-17(22)19-11-12-24-16(21)10-9-14(20)13-7-5-6-8-15(13)23-4/h5-10H,11-12H2,1-4H3,(H,19,22)/b10-9+
InChIKeyUNDRTDNAKBQVOY-MDZDMXLPSA-N
XLogP2.50
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 155540746
tert-butyl N-[(2-methoxybenzoyl)-methylamino]carbamate
CID 178112451
tert-butyl N-[3-[2-(2-methoxyphenoxy)ethylamino]-3-oxopropyl]carbamate
CID 38455025
tert-butyl N-[1-[(2-methoxybenzoyl)-methylamino]-2-methylpropan-2-yl]carbamate
CID 110669082
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethyl]carbamate
CID 71875972
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate
CID 169083647
tert-butyl N-[2-(2-formyl-6-methoxyphenoxy)ethyl]carbamate
CID 89047540
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate
CID 123558853

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate (CID 155562899) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate is COc1ccccc1C(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is UNDRTDNAKBQVOY-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H23NO6/c1-18(2,3)25-17(22)19-11-12-24-16(21)10-9-14(20)13-7-5-6-8-15(13)23-4/h5-10H,11-12H2,1-4H3,(H,19,22)/b10-9+.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 349.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 155562899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).