[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate

C21H27N3O5 — CID 58582044

IUPAC[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
SMILESC=C(C)C[C@H](OC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C21H27N3O5/c1-16(2)12-19(29-21(26)24-8-10-27-11-9-24)20(25)23-18(13-22)15-28-14-17-6-4-3-5-7-17/h3-7,18-19H,1,8-12,14-15H2,2H3,(H,23,25)/t18-,19+/m1/s1
InChIKeyMWTGOENBGUBJQV-MOPGFXCFSA-N
MW401.46 g/mol
LogP2.02
Rot. Bonds9

About [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate

[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate (PubChem CID 58582044) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
PubChem CID58582044
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
SMILESC=C(C)C[C@H](OC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C21H27N3O5/c1-16(2)12-19(29-21(26)24-8-10-27-11-9-24)20(25)23-18(13-22)15-28-14-17-6-4-3-5-7-17/h3-7,18-19H,1,8-12,14-15H2,2H3,(H,23,25)/t18-,19+/m1/s1
InChIKeyMWTGOENBGUBJQV-MOPGFXCFSA-N
XLogP2.02
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582083
[1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162543066
[1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 68830432
N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11732856
[2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10271889
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate
CID 59891493
[(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10226552
(1-cyano-2-phenylmethoxyethyl) N-[(2R)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 67300980
[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
CID 23589346
N-[(2S)-1-[[(1S)-1-cyanobutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70077523
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate?
The IUPAC name of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate (CID 58582044) is [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate is C=C(C)C[C@H](OC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate?
The InChIKey is MWTGOENBGUBJQV-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-16(2)12-19(29-21(26)24-8-10-27-11-9-24)20(25)23-18(13-22)15-28-14-17-6-4-3-5-7-17/h3-7,18-19H,1,8-12,14-15H2,2H3,(H,23,25)/t18-,19+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate?
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 58582044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).