tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate

C17H21NO4 — CID 145193446

IUPACtert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
SMILESC#CC(=O)C(Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-6-15(19)14(18-16(20)22-17(2,3)4)11-12-7-9-13(21-5)10-8-12/h1,7-10,14H,11H2,2-5H3,(H,18,20)
InChIKeyNVQXKXYMXYLNEQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate

tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate (PubChem CID 145193446) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
PubChem CID145193446
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
SMILESC#CC(=O)C(Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-6-15(19)14(18-16(20)22-17(2,3)4)11-12-7-9-13(21-5)10-8-12/h1,7-10,14H,11H2,2-5H3,(H,18,20)
InChIKeyNVQXKXYMXYLNEQ-UHFFFAOYSA-N
XLogP2.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate
CID 78033762
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71476690
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6992554
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate (CID 145193446) is tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate is C#CC(=O)C(Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate?
The InChIKey is NVQXKXYMXYLNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-6-15(19)14(18-16(20)22-17(2,3)4)11-12-7-9-13(21-5)10-8-12/h1,7-10,14H,11H2,2-5H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate?
tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate is sourced from PubChem (CID 145193446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).