[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate

C27H31N3O5 — CID 68829283

IUPAC[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESCC(C#N)(NC(=O)C(CC1CCc2ccccc21)OC(=O)N1CCOCC1)OCc1ccccc1
InChIInChI=1S/C27H31N3O5/c1-27(19-28,34-18-20-7-3-2-4-8-20)29-25(31)24(35-26(32)30-13-15-33-16-14-30)17-22-12-11-21-9-5-6-10-23(21)22/h2-10,22,24H,11-18H2,1H3,(H,29,31)
InChIKeyGJFLJYWPZRNNIO-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.52
Rot. Bonds8

About [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate

[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate (PubChem CID 68829283) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
PubChem CID68829283
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESCC(C#N)(NC(=O)C(CC1CCc2ccccc21)OC(=O)N1CCOCC1)OCc1ccccc1
InChIInChI=1S/C27H31N3O5/c1-27(19-28,34-18-20-7-3-2-4-8-20)29-25(31)24(35-26(32)30-13-15-33-16-14-30)17-22-12-11-21-9-5-6-10-23(21)22/h2-10,22,24H,11-18H2,1H3,(H,29,31)
InChIKeyGJFLJYWPZRNNIO-UHFFFAOYSA-N
XLogP3.52
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.52
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-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 68833474
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582067
[1-[(3-cyanopyrrolidin-3-yl)-ethylamino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 68832093
[(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
[4,4-dimethyl-1-oxo-1-[(3-oxo-1-phenylmethoxycarbonylazepan-4-yl)amino]pentan-2-yl] morpholine-4-carboxylate
CID 10228960
[(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-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl] morpholine-4-carboxylate
CID 10162619
2-(2,3-dihydro-1H-inden-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 86955228
2-(2,3-dihydro-1H-inden-1-ylamino)-1-morpholin-4-ylethanone
CID 43411223
4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
CID 58495785

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate (CID 68829283) is [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate is CC(C#N)(NC(=O)C(CC1CCc2ccccc21)OC(=O)N1CCOCC1)OCc1ccccc1.
What is the InChIKey of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The InChIKey is GJFLJYWPZRNNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-27(19-28,34-18-20-7-3-2-4-8-20)29-25(31)24(35-26(32)30-13-15-33-16-14-30)17-22-12-11-21-9-5-6-10-23(21)22/h2-10,22,24H,11-18H2,1H3,(H,29,31).
What are the key properties of [1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 3.52, 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-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 68829283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).