4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

C15H27NO2 — CID 102630777

IUPAC4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NCC2CCC2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C15H27NO2/c1-10-13(16-9-11-5-4-6-11)8-7-12(14(17)18)15(10,2)3/h10-13,16H,4-9H2,1-3H3,(H,17,18)
InChIKeyPETHFVYWZBMCHJ-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.90
Rot. Bonds4

About 4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102630777) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102630777
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NCC2CCC2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C15H27NO2/c1-10-13(16-9-11-5-4-6-11)8-7-12(14(17)18)15(10,2)3/h10-13,16H,4-9H2,1-3H3,(H,17,18)
InChIKeyPETHFVYWZBMCHJ-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102630777) is 4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(NCC2CCC2)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is PETHFVYWZBMCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-10-13(16-9-11-5-4-6-11)8-7-12(14(17)18)15(10,2)3/h10-13,16H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 253.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102630777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).