4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C12H23NO3 — CID 84692821

IUPAC4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-11(2,3)13-8-12(16)6-4-9(5-7-12)10(14)15/h9,13,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyYJNUNTSTHDHDKH-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.38
Rot. Bonds3

About 4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 84692821) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID84692821
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-11(2,3)13-8-12(16)6-4-9(5-7-12)10(14)15/h9,13,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyYJNUNTSTHDHDKH-UHFFFAOYSA-N
XLogP1.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 84692821) is 4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is CC(C)(C)NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is YJNUNTSTHDHDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)13-8-12(16)6-4-9(5-7-12)10(14)15/h9,13,16H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 84692821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).