tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate

C18H23NO6 — CID 91310653

IUPACtert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate
SMILESCOc1cc(C(=O)C#CCNC(=O)OC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C18H23NO6/c1-18(2,3)25-17(21)19-9-7-8-13(20)12-10-14(22-4)16(24-6)15(11-12)23-5/h10-11H,9H2,1-6H3,(H,19,21)
InChIKeyNWTFKSJVPMYGBT-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate

tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate (PubChem CID 91310653) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate
PubChem CID91310653
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Nametert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate
SMILESCOc1cc(C(=O)C#CCNC(=O)OC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C18H23NO6/c1-18(2,3)25-17(21)19-9-7-8-13(20)12-10-14(22-4)16(24-6)15(11-12)23-5/h10-11H,9H2,1-6H3,(H,19,21)
InChIKeyNWTFKSJVPMYGBT-UHFFFAOYSA-N
XLogP2.42
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-oxo-2-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylamino]ethyl]carbamate
CID 108916210
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate
CID 175868125
tert-butyl N-[2-oxo-2-[4-[(3,4,5-trimethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108916894
tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate
CID 108532803
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
CID 107237065
4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one
CID 10914609
tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
CID 142702396
tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate
CID 11420477
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate
CID 164789152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate (CID 91310653) is tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate is COc1cc(C(=O)C#CCNC(=O)OC(C)(C)C)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate?
The InChIKey is NWTFKSJVPMYGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-18(2,3)25-17(21)19-9-7-8-13(20)12-10-14(22-4)16(24-6)15(11-12)23-5/h10-11H,9H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate?
tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate has a molecular weight of 349.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate is sourced from PubChem (CID 91310653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).