methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate

C16H21NO3 — CID 157389788

IUPACmethyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CCC1c1ccc(N(C)CC(C)=O)cc1
InChIInChI=1S/C16H21NO3/c1-11(18)10-17(2)13-6-4-12(5-7-13)14-8-9-15(14)16(19)20-3/h4-7,14-15H,8-10H2,1-3H3
InChIKeyWKKCWKMEQAADKI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.38
Rot. Bonds5

About methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate

methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate (PubChem CID 157389788) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate
PubChem CID157389788
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CCC1c1ccc(N(C)CC(C)=O)cc1
InChIInChI=1S/C16H21NO3/c1-11(18)10-17(2)13-6-4-12(5-7-13)14-8-9-15(14)16(19)20-3/h4-7,14-15H,8-10H2,1-3H3
InChIKeyWKKCWKMEQAADKI-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate (CID 157389788) is methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate is COC(=O)C1CCC1c1ccc(N(C)CC(C)=O)cc1.
What is the InChIKey of methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate?
The InChIKey is WKKCWKMEQAADKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(18)10-17(2)13-6-4-12(5-7-13)14-8-9-15(14)16(19)20-3/h4-7,14-15H,8-10H2,1-3H3.
What are the key properties of methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate?
methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[methyl(2-oxopropyl)amino]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 157389788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).