tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate

C21H31N3O5 — CID 142946530

IUPACtert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@H](C(O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31N3O5/c1-14-11-17(24(12-14)20(27)29-21(2,3)4)19(26)22-15-5-7-16(8-6-15)23-9-10-28-13-18(23)25/h5-8,14,17,19,22,26H,9-13H2,1-4H3/t14-,17+,19?/m0/s1
InChIKeyMUINRTOFGVJYKR-WATMCTIVSA-N
MW405.50 g/mol
LogP2.43
Rot. Bonds4

About tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 142946530) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID142946530
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@H](C(O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31N3O5/c1-14-11-17(24(12-14)20(27)29-21(2,3)4)19(26)22-15-5-7-16(8-6-15)23-9-10-28-13-18(23)25/h5-8,14,17,19,22,26H,9-13H2,1-4H3/t14-,17+,19?/m0/s1
InChIKeyMUINRTOFGVJYKR-WATMCTIVSA-N
XLogP2.43
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane
CID 143202355
4-[4-(propan-2-ylamino)phenyl]morpholin-3-one
CID 70327069
tert-butyl [(2R,4R)-4-hydroxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-1-yl] carbonate
CID 68958161
tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 177238886
4-[4-[[(2S)-2-hydroxybutyl]amino]phenyl]morpholin-3-one
CID 59515485
tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate
CID 66600482
tert-butyl 2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetate
CID 67222708
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
CID 66593237
4-[4-[5-(bromomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
CID 72946753
4-[4-[(5R)-5-(bromomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
CID 89158708
4-[4-[(3-amino-2-hydroxypropyl)amino]phenyl]morpholin-3-one;hydrochloride
CID 70873276
4-[4-(3-hydroxypropylamino)phenyl]morpholin-3-one
CID 163448135

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate (CID 142946530) is tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@H](C(O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is MUINRTOFGVJYKR-WATMCTIVSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-14-11-17(24(12-14)20(27)29-21(2,3)4)19(26)22-15-5-7-16(8-6-15)23-9-10-28-13-18(23)25/h5-8,14,17,19,22,26H,9-13H2,1-4H3/t14-,17+,19?/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142946530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).