[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

C22H22N2O4 — CID 8856600

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H22N2O4/c1-14(21(25)24-19-9-8-17-4-3-5-18(17)12-19)28-22(26)15(2)27-20-10-6-16(13-23)7-11-20/h6-12,14-15H,3-5H2,1-2H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyFOACVBSCKIXUMY-HUUCEWRRSA-N
MW378.43 g/mol
LogP3.38
Rot. Bonds6

About [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 8856600) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID8856600
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H22N2O4/c1-14(21(25)24-19-9-8-17-4-3-5-18(17)12-19)28-22(26)15(2)27-20-10-6-16(13-23)7-11-20/h6-12,14-15H,3-5H2,1-2H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyFOACVBSCKIXUMY-HUUCEWRRSA-N
XLogP3.38
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977782
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977779
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-acetamidopropanoate
CID 45354771
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855742
2-(4-cyanophenoxy)-N-naphthalen-2-ylpropanamide
CID 78762344
(2S)-2-(4-cyanophenoxy)-N-naphthalen-2-ylpropanamide
CID 9412867

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (CID 8856600) is [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is FOACVBSCKIXUMY-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14(21(25)24-19-9-8-17-4-3-5-18(17)12-19)28-22(26)15(2)27-20-10-6-16(13-23)7-11-20/h6-12,14-15H,3-5H2,1-2H3,(H,24,25)/t14-,15-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 378.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8856600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).