4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid

C18H24N2O3 — CID 122030519

IUPAC4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1nc2cc(NC3CCC(C(=O)O)CC3)ccc2o1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)17-20-14-10-13(8-9-15(14)23-17)19-12-6-4-11(5-7-12)16(21)22/h8-12,19H,4-7H2,1-3H3,(H,21,22)
InChIKeyDPUQJEMUCIFTDF-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.18
Rot. Bonds3

About 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid

4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122030519) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122030519
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1nc2cc(NC3CCC(C(=O)O)CC3)ccc2o1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)17-20-14-10-13(8-9-15(14)23-17)19-12-6-4-11(5-7-12)16(21)22/h8-12,19H,4-7H2,1-3H3,(H,21,22)
InChIKeyDPUQJEMUCIFTDF-UHFFFAOYSA-N
XLogP4.18
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672739
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 47026770
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
CID 112753567
N-cyclopropyl-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 103439136
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-hydroxy-3-(hydroxymethyl)azetidine-1-carboxamide
CID 126839938
N-cyclopentyl-2-methyl-1,3-benzoxazol-5-amine
CID 28675875
4-N-(2-methyl-1,3-benzoxazol-5-yl)cyclohexane-1,4-diamine
CID 79724752
3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid
CID 60531945
4-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)pentanamide
CID 120560417
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea
CID 126821455
1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid
CID 117401713
N-[4-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]phenyl]acetamide
CID 39343485

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid (CID 122030519) is 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid is CC(C)(C)c1nc2cc(NC3CCC(C(=O)O)CC3)ccc2o1.
What is the InChIKey of 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is DPUQJEMUCIFTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)17-20-14-10-13(8-9-15(14)23-17)19-12-6-4-11(5-7-12)16(21)22/h8-12,19H,4-7H2,1-3H3,(H,21,22).
What are the key properties of 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid?
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122030519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).