4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate

C14H14NO3- — CID 7218047

IUPAC4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C14H15NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,16)(H,17,18)/p-1
InChIKeyNWIOLOZYQWUIIL-UHFFFAOYSA-M
MW244.27 g/mol
LogP0.81
Rot. Bonds3

About 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate

4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate (PubChem CID 7218047) has the molecular formula C14H14NO3- and a molecular weight of 244.27 g/mol. Its IUPAC name is 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate.

Molecular Properties

Compound Name4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate
PubChem CID7218047
Molecular FormulaC14H14NO3-
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C14H15NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,16)(H,17,18)/p-1
InChIKeyNWIOLOZYQWUIIL-UHFFFAOYSA-M
XLogP0.81
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)hexa-2,4-dienamide
CID 47131724
3-(4-tert-butylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 76617104
ethane;N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 178170556
4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate
CID 4092400
3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 76856320
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 16545693
2-amino-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 24708933
4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate
CID 4622358
5-oxo-5-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 17435174
methyl N-(2,3-dihydro-1H-inden-4-yl)carbamate
CID 90481970
2-chloro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 18070040
1-tert-butyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 5016526

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate?
The IUPAC name of 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate (CID 7218047) is 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate.
What is the SMILES notation for 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate?
The canonical SMILES for 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate is O=C([O-])C=CC(=O)Nc1cccc2c1CCCC2.
What is the InChIKey of 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate?
The InChIKey is NWIOLOZYQWUIIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,16)(H,17,18)/p-1.
What are the key properties of 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate?
4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate has a molecular weight of 244.27 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate is sourced from PubChem (CID 7218047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).