[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

C21H23NO4 — CID 8732506

IUPAC[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C21H23NO4/c1-14(20(23)22-18-9-11-19(25-2)12-10-18)26-21(24)17-8-7-15-5-3-4-6-16(15)13-17/h7-14H,3-6H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyBGMBDXRMDLGBIS-AWEZNQCLSA-N
MW353.42 g/mol
LogP3.76
Rot. Bonds5

About [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 8732506) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID8732506
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C21H23NO4/c1-14(20(23)22-18-9-11-19(25-2)12-10-18)26-21(24)17-8-7-15-5-3-4-6-16(15)13-17/h7-14H,3-6H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyBGMBDXRMDLGBIS-AWEZNQCLSA-N
XLogP3.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010390
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 43015349
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 2365218
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733934
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732563
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709562
4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoylamino]benzamide
CID 133162538
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732520
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 3522399
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(piperidin-1-ylmethyl)benzoate
CID 27110198
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010530

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 8732506) is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is COc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is BGMBDXRMDLGBIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(20(23)22-18-9-11-19(25-2)12-10-18)26-21(24)17-8-7-15-5-3-4-6-16(15)13-17/h7-14H,3-6H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 8732506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).