2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid

C18H23N3O4 — CID 119169865

IUPAC2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-11(2)15(17(23)24)20-16(22)12-7-9-21(10-8-12)18-19-13-5-3-4-6-14(13)25-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyHWPUPBZFBZQEOL-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.27
Rot. Bonds5

About 2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid

2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119169865) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119169865
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-11(2)15(17(23)24)20-16(22)12-7-9-21(10-8-12)18-19-13-5-3-4-6-14(13)25-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyHWPUPBZFBZQEOL-UHFFFAOYSA-N
XLogP2.27
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 119359710
1-(1,3-benzoxazol-2-yl)-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 17456772
1-(1,3-benzoxazol-2-yl)-N-(1-cyclopropylethyl)piperidine-4-carboxamide
CID 134012022
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 26002595
1-(1,3-benzoxazol-2-yl)-N-[cyclopropyl(phenyl)methyl]piperidine-4-carboxamide
CID 16602272
N-(1-amino-4-methylpentan-2-yl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide;dihydrochloride
CID 119588066
1-(1,3-benzoxazol-2-yl)-N-(2,2-diphenylpropyl)piperidine-4-carboxamide
CID 24584539
1-(1,3-benzoxazol-2-yl)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]piperidine-4-carboxamide
CID 17415594
1-(1,3-benzoxazol-2-yl)-N-(1-ethylpiperidin-4-yl)piperidine-4-carboxamide
CID 42014957
N-(2-amino-1-cyclohexylethyl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 119591481
1-(1,3-benzoxazol-2-yl)-N-butylpiperidine-4-carboxamide
CID 15993683

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid (CID 119169865) is 2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)O.
What is the InChIKey of 2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is HWPUPBZFBZQEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11(2)15(17(23)24)20-16(22)12-7-9-21(10-8-12)18-19-13-5-3-4-6-14(13)25-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119169865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).