ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate

C21H28N2O4 — CID 25458451

IUPACethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate
SMILESCCCCc1nc2cc(C(=O)N3CCCC[C@@H]3CC(=O)OCC)ccc2o1
InChIInChI=1S/C21H28N2O4/c1-3-5-9-19-22-17-13-15(10-11-18(17)27-19)21(25)23-12-7-6-8-16(23)14-20(24)26-4-2/h10-11,13,16H,3-9,12,14H2,1-2H3/t16-/m1/s1
InChIKeyQVTAASQLECEDIL-MRXNPFEDSA-N
MW372.47 g/mol
LogP4.12
Rot. Bonds7

About ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate

ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate (PubChem CID 25458451) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate
PubChem CID25458451
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nameethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate
SMILESCCCCc1nc2cc(C(=O)N3CCCC[C@@H]3CC(=O)OCC)ccc2o1
InChIInChI=1S/C21H28N2O4/c1-3-5-9-19-22-17-13-15(10-11-18(17)27-19)21(25)23-12-7-6-8-16(23)14-20(24)26-4-2/h10-11,13,16H,3-9,12,14H2,1-2H3/t16-/m1/s1
InChIKeyQVTAASQLECEDIL-MRXNPFEDSA-N
XLogP4.12
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 24794237
N-[2-[1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]ethyl]acetamide
CID 24817041
ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate
CID 42594899
[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 25380800
(2-ethylpiperidin-1-yl)-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387974
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
(2-butyl-1,3-benzoxazol-5-yl)-[4-(2-methoxyphenoxy)piperidin-1-yl]methanone
CID 42157398
ethyl 2-[1-[4-(1H-pyrazol-5-yl)benzoyl]piperidin-2-yl]acetate
CID 56901719
ethyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-2-yl]acetate
CID 70780559
(2,3-dimethylquinoxalin-6-yl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 51711835
N-ethyl-2-[1-(5-methylfuro[3,2-b]pyridine-2-carbonyl)piperidin-2-yl]acetamide
CID 146085668
methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
CID 24816683

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate (CID 25458451) is ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate is CCCCc1nc2cc(C(=O)N3CCCC[C@@H]3CC(=O)OCC)ccc2o1.
What is the InChIKey of ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate?
The InChIKey is QVTAASQLECEDIL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-5-9-19-22-17-13-15(10-11-18(17)27-19)21(25)23-12-7-6-8-16(23)14-20(24)26-4-2/h10-11,13,16H,3-9,12,14H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate?
ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate has a molecular weight of 372.47 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate is sourced from PubChem (CID 25458451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).