methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate

C15H21NO3 — CID 112633637

IUPACmethyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC2CC(O)C2(C)C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-9-7-10(14(18)19-4)5-6-11(9)16-12-8-13(17)15(12,2)3/h5-7,12-13,16-17H,8H2,1-4H3
InChIKeyKMHTWMBQXXTDMS-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.35
Rot. Bonds3

About methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate

methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate (PubChem CID 112633637) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate
PubChem CID112633637
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC2CC(O)C2(C)C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-9-7-10(14(18)19-4)5-6-11(9)16-12-8-13(17)15(12,2)3/h5-7,12-13,16-17H,8H2,1-4H3
InChIKeyKMHTWMBQXXTDMS-UHFFFAOYSA-N
XLogP2.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate (CID 112633637) is methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate is COC(=O)c1ccc(NC2CC(O)C2(C)C)c(C)c1.
What is the InChIKey of methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate?
The InChIKey is KMHTWMBQXXTDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-7-10(14(18)19-4)5-6-11(9)16-12-8-13(17)15(12,2)3/h5-7,12-13,16-17H,8H2,1-4H3.
What are the key properties of methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate?
methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate has a molecular weight of 263.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate is sourced from PubChem (CID 112633637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).