[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate

C28H39N3O5 — CID 68833474

IUPAC[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESCC1CC(CC(OC(=O)N2CCOCC2)C(=O)NC(C)(C#N)OCc2ccccc2)CC(C)C12CC2
InChIInChI=1S/C28H39N3O5/c1-20-15-23(16-21(2)28(20)9-10-28)17-24(36-26(33)31-11-13-34-14-12-31)25(32)30-27(3,19-29)35-18-22-7-5-4-6-8-22/h4-8,20-21,23-24H,9-18H2,1-3H3,(H,30,32)
InChIKeySLQYUCMDFXJICK-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.25
Rot. Bonds8

About [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate

[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate (PubChem CID 68833474) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
PubChem CID68833474
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Name[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESCC1CC(CC(OC(=O)N2CCOCC2)C(=O)NC(C)(C#N)OCc2ccccc2)CC(C)C12CC2
InChIInChI=1S/C28H39N3O5/c1-20-15-23(16-21(2)28(20)9-10-28)17-24(36-26(33)31-11-13-34-14-12-31)25(32)30-27(3,19-29)35-18-22-7-5-4-6-8-22/h4-8,20-21,23-24H,9-18H2,1-3H3,(H,30,32)
InChIKeySLQYUCMDFXJICK-UHFFFAOYSA-N
XLogP4.25
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.25
H-Bond Donors ≤ 51
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

[1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 68830432
[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 68829283
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582083
[(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
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582044
[4,4-dimethyl-1-oxo-1-[(3-oxo-1-phenylmethoxycarbonylazepan-4-yl)amino]pentan-2-yl] morpholine-4-carboxylate
CID 10228960
[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl] morpholine-4-carboxylate
CID 10162619
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582024
[(2S)-3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 59414047
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959874
[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl] morpholine-4-carboxylate
CID 57046611

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate (CID 68833474) is [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate is CC1CC(CC(OC(=O)N2CCOCC2)C(=O)NC(C)(C#N)OCc2ccccc2)CC(C)C12CC2.
What is the InChIKey of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The InChIKey is SLQYUCMDFXJICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-20-15-23(16-21(2)28(20)9-10-28)17-24(36-26(33)31-11-13-34-14-12-31)25(32)30-27(3,19-29)35-18-22-7-5-4-6-8-22/h4-8,20-21,23-24H,9-18H2,1-3H3,(H,30,32).
What are the key properties of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 4.25, 8 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]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 68833474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).