3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate

C18H25NO3 — CID 44532176

IUPAC3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate
SMILESCC(OC(=O)c1ccc(C(=O)NCC2CC2)cc1)C(C)(C)C
InChIInChI=1S/C18H25NO3/c1-12(18(2,3)4)22-17(21)15-9-7-14(8-10-15)16(20)19-11-13-5-6-13/h7-10,12-13H,5-6,11H2,1-4H3,(H,19,20)
InChIKeyZYOOIGRUECYIAJ-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.42
Rot. Bonds5

About 3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate

3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate (PubChem CID 44532176) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate
PubChem CID44532176
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate
SMILESCC(OC(=O)c1ccc(C(=O)NCC2CC2)cc1)C(C)(C)C
InChIInChI=1S/C18H25NO3/c1-12(18(2,3)4)22-17(21)15-9-7-14(8-10-15)16(20)19-11-13-5-6-13/h7-10,12-13H,5-6,11H2,1-4H3,(H,19,20)
InChIKeyZYOOIGRUECYIAJ-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate?
The IUPAC name of 3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate (CID 44532176) is 3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate?
The canonical SMILES for 3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate is CC(OC(=O)c1ccc(C(=O)NCC2CC2)cc1)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate?
The InChIKey is ZYOOIGRUECYIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(18(2,3)4)22-17(21)15-9-7-14(8-10-15)16(20)19-11-13-5-6-13/h7-10,12-13H,5-6,11H2,1-4H3,(H,19,20).
What are the key properties of 3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate?
3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate has a molecular weight of 303.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate is sourced from PubChem (CID 44532176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).