ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate

C21H26N2O4 — CID 99793584

IUPACethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CC(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)CCC1
InChIInChI=1S/C21H26N2O4/c1-2-26-20(25)21(10-6-11-21)13-18(24)23-12-5-7-15(14-23)19-22-16-8-3-4-9-17(16)27-19/h3-4,8-9,15H,2,5-7,10-14H2,1H3/t15-/m1/s1
InChIKeyJSBYRWLZHKWTBX-OAHLLOKOSA-N
MW370.45 g/mol
LogP3.66
Rot. Bonds5

About ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate

ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate (PubChem CID 99793584) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate
PubChem CID99793584
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CC(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)CCC1
InChIInChI=1S/C21H26N2O4/c1-2-26-20(25)21(10-6-11-21)13-18(24)23-12-5-7-15(14-23)19-22-16-8-3-4-9-17(16)27-19/h3-4,8-9,15H,2,5-7,10-14H2,1H3/t15-/m1/s1
InChIKeyJSBYRWLZHKWTBX-OAHLLOKOSA-N
XLogP3.66
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

1-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-methylpyridin-2-one
CID 126808828
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethanone
CID 91840708
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118776934
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
CID 55653118
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 71942088
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 118792880
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(methoxymethyl)-1,2-oxazol-4-yl]methanone
CID 126818021
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 87016586
[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 34729954
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 38317016

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate (CID 99793584) is ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate is CCOC(=O)C1(CC(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)CCC1.
What is the InChIKey of ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate?
The InChIKey is JSBYRWLZHKWTBX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-2-26-20(25)21(10-6-11-21)13-18(24)23-12-5-7-15(14-23)19-22-16-8-3-4-9-17(16)27-19/h3-4,8-9,15H,2,5-7,10-14H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate?
ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 99793584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).