tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate

C18H26N2O6 — CID 22865435

IUPACtert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCOCC1
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-17(24)19-13(16(23)20-6-8-25-9-7-20)10-12-4-5-14(21)15(22)11-12/h4-5,11,13,21-22H,6-10H2,1-3H3,(H,19,24)/t13-/m0/s1
InChIKeyCOOFJETXQVYTKY-ZDUSSCGKSA-N
MW366.41 g/mol
LogP1.39
Rot. Bonds4

About tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate (PubChem CID 22865435) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
PubChem CID22865435
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Nametert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCOCC1
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-17(24)19-13(16(23)20-6-8-25-9-7-20)10-12-4-5-14(21)15(22)11-12/h4-5,11,13,21-22H,6-10H2,1-3H3,(H,19,24)/t13-/m0/s1
InChIKeyCOOFJETXQVYTKY-ZDUSSCGKSA-N
XLogP1.39
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865535
tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 90841250
tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
CID 91120666
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 70477800
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-morpholin-4-yl-1-oxopropan-2-yl]carbamic acid
CID 68663892
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid
CID 134304916

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate (CID 22865435) is tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCOCC1.
What is the InChIKey of tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is COOFJETXQVYTKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-18(2,3)26-17(24)19-13(16(23)20-6-8-25-9-7-20)10-12-4-5-14(21)15(22)11-12/h4-5,11,13,21-22H,6-10H2,1-3H3,(H,19,24)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 366.41 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22865435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).