[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

C21H25N3O4 — CID 8854988

IUPAC[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C21H25N3O4/c1-15(19(25)24(3)21(14-23)11-5-4-6-12-21)28-20(26)16(2)27-18-9-7-17(13-22)8-10-18/h7-10,15-16H,4-6,11-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyGCSZHBPBLUYSPS-HZPDHXFCSA-N
MW383.45 g/mol
LogP2.94
Rot. Bonds6

About [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 8854988) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID8854988
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C21H25N3O4/c1-15(19(25)24(3)21(14-23)11-5-4-6-12-21)28-20(26)16(2)27-18-9-7-17(13-22)8-10-18/h7-10,15-16H,4-6,11-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyGCSZHBPBLUYSPS-HZPDHXFCSA-N
XLogP2.94
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 8578772
2-(4-cyanophenoxy)-N,N-dimethylpropanamide
CID 17400502
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8857080
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983913
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856714
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8636414
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739486
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665614
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983960
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307902
2-[2-(4-cyanophenoxy)propanoyl-methylamino]acetic acid
CID 43092177

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (CID 8854988) is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is GCSZHBPBLUYSPS-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(19(25)24(3)21(14-23)11-5-4-6-12-21)28-20(26)16(2)27-18-9-7-17(13-22)8-10-18/h7-10,15-16H,4-6,11-12H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 383.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8854988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).