ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate

C21H25NO3 — CID 762597

IUPACethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C(=O)Nc1cccc2ccccc12)C1CCCCC1
InChIInChI=1S/C21H25NO3/c1-2-25-21(24)19(16-10-4-3-5-11-16)20(23)22-18-14-8-12-15-9-6-7-13-17(15)18/h6-9,12-14,16,19H,2-5,10-11H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeyOVPURFJHCMJUBS-LJQANCHMSA-N
MW339.44 g/mol
LogP4.54
Rot. Bonds5

About ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate

ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate (PubChem CID 762597) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
PubChem CID762597
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C(=O)Nc1cccc2ccccc12)C1CCCCC1
InChIInChI=1S/C21H25NO3/c1-2-25-21(24)19(16-10-4-3-5-11-16)20(23)22-18-14-8-12-15-9-6-7-13-17(15)18/h6-9,12-14,16,19H,2-5,10-11H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeyOVPURFJHCMJUBS-LJQANCHMSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
CID 2836856
N-cyclododecyl-N'-naphthalen-1-yloxamide
CID 108517411
2-methyl-N-naphthalen-1-ylpentanamide
CID 112762783
2-(azetidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 116674289
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263
1-(2-cyclohexylethyl)-3-naphthalen-1-ylurea
CID 108888599
N-naphthalen-1-yl-2-(propylsulfonylamino)propanamide
CID 67204882
2-(3-methylphenoxy)-N-naphthalen-1-ylbutanamide
CID 4928355
2-ethyl-N-naphthalen-1-ylhexanamide
CID 3580350
ethyl 2-(naphthalen-1-ylcarbamoyl)oxirane-2-carboxylate
CID 54519330
ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate
CID 28661303
ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate
CID 3687369

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate?
The IUPAC name of ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate (CID 762597) is ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate?
The canonical SMILES for ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate is CCOC(=O)[C@@H](C(=O)Nc1cccc2ccccc12)C1CCCCC1.
What is the InChIKey of ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate?
The InChIKey is OVPURFJHCMJUBS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-25-21(24)19(16-10-4-3-5-11-16)20(23)22-18-14-8-12-15-9-6-7-13-17(15)18/h6-9,12-14,16,19H,2-5,10-11H2,1H3,(H,22,23)/t19-/m1/s1.
What are the key properties of ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate?
ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate has a molecular weight of 339.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate is sourced from PubChem (CID 762597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).