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

C19H24N2O4 — CID 120672739

IUPAC4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1nc2cc(NC(=O)C3CCC(C(=O)O)CC3)ccc2o1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)18-21-14-10-13(8-9-15(14)25-18)20-16(22)11-4-6-12(7-5-11)17(23)24/h8-12H,4-7H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyVYACWNNLXAGURO-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.95
Rot. Bonds3

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

4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672739) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672739
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1nc2cc(NC(=O)C3CCC(C(=O)O)CC3)ccc2o1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)18-21-14-10-13(8-9-15(14)25-18)20-16(22)11-4-6-12(7-5-11)17(23)24/h8-12H,4-7H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyVYACWNNLXAGURO-UHFFFAOYSA-N
XLogP3.95
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 122030519
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 47026770
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46424665
4-methoxy-N-(2-methyl-1,3-benzoxazol-5-yl)cyclohexane-1-carboxamide
CID 112525589
3-benzoyl-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,3-thiazolidine-4-carboxamide
CID 55620356
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46424582
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-hydroxy-3-(hydroxymethyl)azetidine-1-carboxamide
CID 126839938
N-(2-tert-butyl-1,3-benzoxazol-5-yl)pyridine-2-carboxamide
CID 46416181
4-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)pentanamide
CID 120560417
cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122065416
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea
CID 126821455
N-[4-[5-(cyclohexanecarbonylamino)-1,3-benzoxazol-2-yl]phenyl]cyclohexanecarboxamide
CID 1092407

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120672739) is 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid is CC(C)(C)c1nc2cc(NC(=O)C3CCC(C(=O)O)CC3)ccc2o1.
What is the InChIKey of 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VYACWNNLXAGURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-19(2,3)18-21-14-10-13(8-9-15(14)25-18)20-16(22)11-4-6-12(7-5-11)17(23)24/h8-12H,4-7H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 3.95, 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)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).