tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate

C20H30N2O5 — CID 119040474

IUPACtert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCCc1ccc(O)c(NC(=O)C(NC(=O)OC(C)(C)C)C2CCOCC2)c1
InChIInChI=1S/C20H30N2O5/c1-5-13-6-7-16(23)15(12-13)21-18(24)17(14-8-10-26-11-9-14)22-19(25)27-20(2,3)4/h6-7,12,14,17,23H,5,8-11H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyLYWHZKAFKWXZRO-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate

tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 119040474) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID119040474
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nametert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCCc1ccc(O)c(NC(=O)C(NC(=O)OC(C)(C)C)C2CCOCC2)c1
InChIInChI=1S/C20H30N2O5/c1-5-13-6-7-16(23)15(12-13)21-18(24)17(14-8-10-26-11-9-14)22-19(25)27-20(2,3)4/h6-7,12,14,17,23H,5,8-11H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyLYWHZKAFKWXZRO-UHFFFAOYSA-N
XLogP3.21
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(5-ethylthiophen-2-yl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 119038076
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 100747329
4-amino-N-(5-ethyl-2-hydroxyphenyl)oxane-4-carboxamide
CID 115295152
methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate
CID 154618364
3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881285
tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352913
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174983900
tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 119040474) is tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate is CCc1ccc(O)c(NC(=O)C(NC(=O)OC(C)(C)C)C2CCOCC2)c1.
What is the InChIKey of tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is LYWHZKAFKWXZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-5-13-6-7-16(23)15(12-13)21-18(24)17(14-8-10-26-11-9-14)22-19(25)27-20(2,3)4/h6-7,12,14,17,23H,5,8-11H2,1-4H3,(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 378.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 119040474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).