[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate

C28H28NO4P — CID 23988314

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(P(=O)(c2ccccc2)c2ccccc2)CC1)NC1CCCc2ccccc21
InChIInChI=1S/C28H28NO4P/c30-26(29-25-17-9-11-21-10-7-8-16-24(21)25)20-33-27(31)28(18-19-28)34(32,22-12-3-1-4-13-22)23-14-5-2-6-15-23/h1-8,10,12-16,25H,9,11,17-20H2,(H,29,30)
InChIKeyYHTQLVZPCMYXKO-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.27
Rot. Bonds7

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate (PubChem CID 23988314) has the molecular formula C28H28NO4P and a molecular weight of 473.51 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate
PubChem CID23988314
Molecular FormulaC28H28NO4P
Molecular Weight473.51 g/mol
Exact Mass473.18
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(P(=O)(c2ccccc2)c2ccccc2)CC1)NC1CCCc2ccccc21
InChIInChI=1S/C28H28NO4P/c30-26(29-25-17-9-11-21-10-7-8-16-24(21)25)20-33-27(31)28(18-19-28)34(32,22-12-3-1-4-13-22)23-14-5-2-6-15-23/h1-8,10,12-16,25H,9,11,17-20H2,(H,29,30)
InChIKeyYHTQLVZPCMYXKO-UHFFFAOYSA-N
XLogP4.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-1-carboxylate
CID 7514369
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566891
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821281
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 124718817
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-oxopentanoate
CID 8613358
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
cis-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019669
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3S)-3-phenylbutanoate
CID 7227571
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-phenoxypropanoate
CID 7833447
2-(4-phenylmethoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7919823

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate (CID 23988314) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate is O=C(COC(=O)C1(P(=O)(c2ccccc2)c2ccccc2)CC1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate?
The InChIKey is YHTQLVZPCMYXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28NO4P/c30-26(29-25-17-9-11-21-10-7-8-16-24(21)25)20-33-27(31)28(18-19-28)34(32,22-12-3-1-4-13-22)23-14-5-2-6-15-23/h1-8,10,12-16,25H,9,11,17-20H2,(H,29,30).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate has a molecular weight of 473.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate is sourced from PubChem (CID 23988314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).