[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate

C22H26ClNO4 — CID 90800070

IUPAC[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C22H26ClNO4/c1-2-4-22(26)28-27-20-10-8-15-7-9-19(12-17(15)13-20)24-14-21(25)16-5-3-6-18(23)11-16/h3,5-6,8,10-11,13,19,21,24-25H,2,4,7,9,12,14H2,1H3/t19-,21-/m0/s1
InChIKeyLZMMTDFJZVAYBV-FPOVZHCZSA-N
MW403.91 g/mol
LogP4.16
Rot. Bonds8

About [(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate

[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate (PubChem CID 90800070) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is [(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate.

Molecular Properties

Compound Name[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate
PubChem CID90800070
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C22H26ClNO4/c1-2-4-22(26)28-27-20-10-8-15-7-9-19(12-17(15)13-20)24-14-21(25)16-5-3-6-18(23)11-16/h3,5-6,8,10-11,13,19,21,24-25H,2,4,7,9,12,14H2,1H3/t19-,21-/m0/s1
InChIKeyLZMMTDFJZVAYBV-FPOVZHCZSA-N
XLogP4.16
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethanol
CID 67832460
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884
ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylpropanoate;hydrochloride
CID 67822773
2-[3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid
CID 24949260
ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 77336353
ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate
CID 67685575
5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride
CID 24950054
ethyl 7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 45264302
1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride
CID 18658896
diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid
CID 18658901
3-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]pentan-2-one;oxalic acid
CID 18658913
ethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrate;hydrochloride
CID 140564576

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate?
The IUPAC name of [(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate (CID 90800070) is [(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate.
What is the SMILES notation for [(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate?
The canonical SMILES for [(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate is CCCC(=O)OOc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2.
What is the InChIKey of [(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate?
The InChIKey is LZMMTDFJZVAYBV-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-2-4-22(26)28-27-20-10-8-15-7-9-19(12-17(15)13-20)24-14-21(25)16-5-3-6-18(23)11-16/h3,5-6,8,10-11,13,19,21,24-25H,2,4,7,9,12,14H2,1H3/t19-,21-/m0/s1.
What are the key properties of [(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate?
[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate has a molecular weight of 403.91 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate is sourced from PubChem (CID 90800070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).