[1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate

C22H31N3O5 — CID 68830432

IUPAC[1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCC(C)(C)CC(OC(=O)N1CCOCC1)C(=O)NC(C)(C#N)OCc1ccccc1
InChIInChI=1S/C22H31N3O5/c1-21(2,3)14-18(30-20(27)25-10-12-28-13-11-25)19(26)24-22(4,16-23)29-15-17-8-6-5-7-9-17/h5-9,18H,10-15H2,1-4H3,(H,24,26)
InChIKeyRJHVIUUXYUKMIT-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.83
Rot. Bonds7

About [1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate

[1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate (PubChem CID 68830432) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is [1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate
PubChem CID68830432
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name[1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCC(C)(C)CC(OC(=O)N1CCOCC1)C(=O)NC(C)(C#N)OCc1ccccc1
InChIInChI=1S/C22H31N3O5/c1-21(2,3)14-18(30-20(27)25-10-12-28-13-11-25)19(26)24-22(4,16-23)29-15-17-8-6-5-7-9-17/h5-9,18H,10-15H2,1-4H3,(H,24,26)
InChIKeyRJHVIUUXYUKMIT-UHFFFAOYSA-N
XLogP2.83
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 68829283
[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 68833474
[4,4-dimethyl-1-oxo-1-[(3-oxo-1-phenylmethoxycarbonylazepan-4-yl)amino]pentan-2-yl] morpholine-4-carboxylate
CID 10228960
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582083
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582044
[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl] morpholine-4-carboxylate
CID 10162619
[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl] morpholine-4-carboxylate
CID 57046611
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158
2-methyl-3-morpholin-4-yl-3-oxo-2-phenylpropanenitrile
CID 14076583
1-morpholin-4-yl-2-(2-phenylmethoxyanilino)ethanone
CID 54828242
ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10186586
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(2,3-dihydro-1H-inden-2-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582068

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate (CID 68830432) is [1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate is CC(C)(C)CC(OC(=O)N1CCOCC1)C(=O)NC(C)(C#N)OCc1ccccc1.
What is the InChIKey of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The InChIKey is RJHVIUUXYUKMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-21(2,3)14-18(30-20(27)25-10-12-28-13-11-25)19(26)24-22(4,16-23)29-15-17-8-6-5-7-9-17/h5-9,18H,10-15H2,1-4H3,(H,24,26).
What are the key properties of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
[1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 68830432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).