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

C21H22FNO3 — CID 8732584

IUPAC[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c1-14(20(24)23-13-15-6-10-19(22)11-7-15)26-21(25)18-9-8-16-4-2-3-5-17(16)12-18/h6-12,14H,2-5,13H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyNSCJIYCYIDGDFB-AWEZNQCLSA-N
MW355.41 g/mol
LogP3.57
Rot. Bonds5

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

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 8732584) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID8732584
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c1-14(20(24)23-13-15-6-10-19(22)11-7-15)26-21(25)18-9-8-16-4-2-3-5-17(16)12-18/h6-12,14H,2-5,13H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyNSCJIYCYIDGDFB-AWEZNQCLSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387280
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 8731678
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 46620282
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133199284
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851162
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732563
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010358
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46646743
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010397
N-[(4-fluorophenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9393455

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 8732584) is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is NSCJIYCYIDGDFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-14(20(24)23-13-15-6-10-19(22)11-7-15)26-21(25)18-9-8-16-4-2-3-5-17(16)12-18/h6-12,14H,2-5,13H2,1H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 8732584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).