[benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate

C16H21NO3 — CID 10333608

IUPAC[benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate
SMILESCC(=O)ON(/C=C\C(=O)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-13(18)20-17(11-10-15(19)16(2,3)4)12-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3/b11-10-
InChIKeyMHNWZOCABKXDKJ-KHPPLWFESA-N
MW275.35 g/mol
LogP3.10
Rot. Bonds5

About [benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate

[benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate (PubChem CID 10333608) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate.

Molecular Properties

Compound Name[benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate
PubChem CID10333608
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate
SMILESCC(=O)ON(/C=C\C(=O)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-13(18)20-17(11-10-15(19)16(2,3)4)12-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3/b11-10-
InChIKeyMHNWZOCABKXDKJ-KHPPLWFESA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate?
The IUPAC name of [benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate (CID 10333608) is [benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate.
What is the SMILES notation for [benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate?
The canonical SMILES for [benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate is CC(=O)ON(/C=C\C(=O)C(C)(C)C)Cc1ccccc1.
What is the InChIKey of [benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate?
The InChIKey is MHNWZOCABKXDKJ-KHPPLWFESA-N. The full InChI is InChI=1S/C16H21NO3/c1-13(18)20-17(11-10-15(19)16(2,3)4)12-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3/b11-10-.
What are the key properties of [benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate?
[benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate has a molecular weight of 275.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]amino] acetate is sourced from PubChem (CID 10333608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).