tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate

C28H37N3O6 — CID 167148389

IUPACtert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate
SMILESCNC(O)c1cc(C(=O)NCC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)cc2c1OCC2c1ccccc1
InChIInChI=1S/C28H37N3O6/c1-28(2,3)37-27(34)31-12-13-35-20(16-31)10-11-30-25(32)19-14-21-23(18-8-6-5-7-9-18)17-36-24(21)22(15-19)26(33)29-4/h5-9,14-15,20,23,26,29,33H,10-13,16-17H2,1-4H3,(H,30,32)/t20-,23?,26?/m1/s1
InChIKeyYVMREZDXDKMNPH-GZSFQLOGSA-N
MW511.62 g/mol
LogP3.18
Rot. Bonds7

About tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate (PubChem CID 167148389) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate
PubChem CID167148389
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Nametert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate
SMILESCNC(O)c1cc(C(=O)NCC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)cc2c1OCC2c1ccccc1
InChIInChI=1S/C28H37N3O6/c1-28(2,3)37-27(34)31-12-13-35-20(16-31)10-11-30-25(32)19-14-21-23(18-8-6-5-7-9-18)17-36-24(21)22(15-19)26(33)29-4/h5-9,14-15,20,23,26,29,33H,10-13,16-17H2,1-4H3,(H,30,32)/t20-,23?,26?/m1/s1
InChIKeyYVMREZDXDKMNPH-GZSFQLOGSA-N
XLogP3.18
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S,5R)-6-[2-oxo-2-[(3S)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 160984721
tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate
CID 126721219
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl 2-[[[(1S)-2-phenylcyclopropyl]amino]methyl]morpholine-4-carboxylate
CID 70810940
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930
tert-butyl (2S)-2-(3-methoxy-3-oxopropyl)morpholine-4-carboxylate
CID 172685456
tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 164598959
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate
CID 67123288
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate (CID 167148389) is tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate is CNC(O)c1cc(C(=O)NCC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)cc2c1OCC2c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate?
The InChIKey is YVMREZDXDKMNPH-GZSFQLOGSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-28(2,3)37-27(34)31-12-13-35-20(16-31)10-11-30-25(32)19-14-21-23(18-8-6-5-7-9-18)17-36-24(21)22(15-19)26(33)29-4/h5-9,14-15,20,23,26,29,33H,10-13,16-17H2,1-4H3,(H,30,32)/t20-,23?,26?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[[7-[hydroxy(methylamino)methyl]-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 167148389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).