(1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate

C15H17NO3 — CID 57285721

IUPAC(1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate
SMILESNC(=O)C=CC(=O)OC1(Cc2ccccc2)CCC1
InChIInChI=1S/C15H17NO3/c16-13(17)7-8-14(18)19-15(9-4-10-15)11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2,(H2,16,17)
InChIKeyORZGZYBROHWSSY-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.74
Rot. Bonds5

About (1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate

(1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate (PubChem CID 57285721) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate.

Molecular Properties

Compound Name(1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate
PubChem CID57285721
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate
SMILESNC(=O)C=CC(=O)OC1(Cc2ccccc2)CCC1
InChIInChI=1S/C15H17NO3/c16-13(17)7-8-14(18)19-15(9-4-10-15)11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2,(H2,16,17)
InChIKeyORZGZYBROHWSSY-UHFFFAOYSA-N
XLogP1.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.74
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

[(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate
CID 172849870
(1-benzylcyclopentyl)urea
CID 86790395
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid
CID 117114251
1-benzylcyclopropane-1-carboxylic acid
CID 562561
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710137
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
2-benzyloxolane-2-carboxylic acid
CID 18467992
2-(1-phenylmethoxycyclohexyl)acetaldehyde
CID 115039002

Frequently Asked Questions

What is the IUPAC name of (1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate?
The IUPAC name of (1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate (CID 57285721) is (1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate.
What is the SMILES notation for (1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate?
The canonical SMILES for (1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate is NC(=O)C=CC(=O)OC1(Cc2ccccc2)CCC1.
What is the InChIKey of (1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate?
The InChIKey is ORZGZYBROHWSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c16-13(17)7-8-14(18)19-15(9-4-10-15)11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2,(H2,16,17).
What are the key properties of (1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate?
(1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate has a molecular weight of 259.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate is sourced from PubChem (CID 57285721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).