4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid

C17H31NO3 — CID 63073557

IUPAC4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid
SMILESCC1CN(C2CC(C(C)(C)C)CCC2C(=O)O)CCCO1
InChIInChI=1S/C17H31NO3/c1-12-11-18(8-5-9-21-12)15-10-13(17(2,3)4)6-7-14(15)16(19)20/h12-15H,5-11H2,1-4H3,(H,19,20)
InChIKeyKWFQFWMGIFCMEB-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.01
Rot. Bonds2

About 4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid

4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 63073557) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid
PubChem CID63073557
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid
SMILESCC1CN(C2CC(C(C)(C)C)CCC2C(=O)O)CCCO1
InChIInChI=1S/C17H31NO3/c1-12-11-18(8-5-9-21-12)15-10-13(17(2,3)4)6-7-14(15)16(19)20/h12-15H,5-11H2,1-4H3,(H,19,20)
InChIKeyKWFQFWMGIFCMEB-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid (CID 63073557) is 4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid is CC1CN(C2CC(C(C)(C)C)CCC2C(=O)O)CCCO1.
What is the InChIKey of 4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is KWFQFWMGIFCMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-12-11-18(8-5-9-21-12)15-10-13(17(2,3)4)6-7-14(15)16(19)20/h12-15H,5-11H2,1-4H3,(H,19,20).
What are the key properties of 4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid?
4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methyl-1,4-oxazepan-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63073557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).