2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid

C15H29NO2 — CID 65094580

IUPAC2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid
SMILESCN(C)C1(CC(=O)O)CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-14(2,3)12-7-6-9-15(10-8-12,16(4)5)11-13(17)18/h12H,6-11H2,1-5H3,(H,17,18)
InChIKeyXSYJJSVVLXIEKQ-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.39
Rot. Bonds3

About 2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid

2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid (PubChem CID 65094580) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid.

Molecular Properties

Compound Name2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid
PubChem CID65094580
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid
SMILESCN(C)C1(CC(=O)O)CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-14(2,3)12-7-6-9-15(10-8-12,16(4)5)11-13(17)18/h12H,6-11H2,1-5H3,(H,17,18)
InChIKeyXSYJJSVVLXIEKQ-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid?
The IUPAC name of 2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid (CID 65094580) is 2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid.
What is the SMILES notation for 2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid?
The canonical SMILES for 2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid is CN(C)C1(CC(=O)O)CCCC(C(C)(C)C)CC1.
What is the InChIKey of 2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid?
The InChIKey is XSYJJSVVLXIEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-14(2,3)12-7-6-9-15(10-8-12,16(4)5)11-13(17)18/h12H,6-11H2,1-5H3,(H,17,18).
What are the key properties of 2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid?
2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid has a molecular weight of 255.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid is sourced from PubChem (CID 65094580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).