2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid

C13H25NO3 — CID 79123755

IUPAC2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid
SMILESCC(C)(C)C1CCC(CN)(C(O)C(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-12(2,3)9-4-6-13(8-14,7-5-9)10(15)11(16)17/h9-10,15H,4-8,14H2,1-3H3,(H,16,17)
InChIKeyDSBFEMPMJYHHFP-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.61
Rot. Bonds3

About 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid

2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid (PubChem CID 79123755) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid
PubChem CID79123755
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid
SMILESCC(C)(C)C1CCC(CN)(C(O)C(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-12(2,3)9-4-6-13(8-14,7-5-9)10(15)11(16)17/h9-10,15H,4-8,14H2,1-3H3,(H,16,17)
InChIKeyDSBFEMPMJYHHFP-UHFFFAOYSA-N
XLogP1.61
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate
CID 79123304
1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-methoxyethanol
CID 112752648
1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-ethylbutan-1-ol
CID 79138435
2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid
CID 79128430
[1-(aminomethyl)-4-methylcyclohexyl]-(4-tert-butylcyclohexyl)methanol
CID 104576136
[1-(aminomethyl)cyclopentyl]-(4-tert-butylcyclohexyl)methanol
CID 104576140
1-[1-(aminomethyl)-4-tert-butylcyclohexyl]octan-1-ol
CID 79124774
[1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol
CID 107133817
[4-(aminomethyl)oxan-4-yl]-(4-tert-butylcyclohexyl)methanol
CID 104576133
[1-(aminomethyl)-4-tert-butylcyclohexyl]-(5-chloro-1,3-thiazol-2-yl)methanol
CID 107125859
2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-methylbutan-2-ol
CID 79128025
2-[1-(2-aminopropan-2-yl)-4-tert-butylcyclohexyl]acetic acid
CID 66092116

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid (CID 79123755) is 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid is CC(C)(C)C1CCC(CN)(C(O)C(=O)O)CC1.
What is the InChIKey of 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid?
The InChIKey is DSBFEMPMJYHHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)9-4-6-13(8-14,7-5-9)10(15)11(16)17/h9-10,15H,4-8,14H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid?
2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid has a molecular weight of 243.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid is sourced from PubChem (CID 79123755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).