propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate

C22H25NO3 — CID 138512233

IUPACpropan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate
SMILESCC(=O)NC1CC[C@H](c2ccc(C(=O)OC(C)C)cc2)c2ccccc21
InChIInChI=1S/C22H25NO3/c1-14(2)26-22(25)17-10-8-16(9-11-17)18-12-13-21(23-15(3)24)20-7-5-4-6-19(18)20/h4-11,14,18,21H,12-13H2,1-3H3,(H,23,24)/t18-,21?/m1/s1
InChIKeyIFIBWWMKNLBILR-ITUIMRKVSA-N
MW351.45 g/mol
LogP4.35
Rot. Bonds4

About propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate

propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate (PubChem CID 138512233) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate
PubChem CID138512233
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namepropan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate
SMILESCC(=O)NC1CC[C@H](c2ccc(C(=O)OC(C)C)cc2)c2ccccc21
InChIInChI=1S/C22H25NO3/c1-14(2)26-22(25)17-10-8-16(9-11-17)18-12-13-21(23-15(3)24)20-7-5-4-6-19(18)20/h4-11,14,18,21H,12-13H2,1-3H3,(H,23,24)/t18-,21?/m1/s1
InChIKeyIFIBWWMKNLBILR-ITUIMRKVSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate
CID 147906659
N-[4-(3-chloro-4-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 77395507
N-[(1S)-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 70619318
(2S)-2-amino-N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 163242495
propan-2-yl 4-acetylbenzoate
CID 10878303
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210775
(1S,4R)-4-(4-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408706
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507797
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate
CID 7859697

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate (CID 138512233) is propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate is CC(=O)NC1CC[C@H](c2ccc(C(=O)OC(C)C)cc2)c2ccccc21.
What is the InChIKey of propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate?
The InChIKey is IFIBWWMKNLBILR-ITUIMRKVSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14(2)26-22(25)17-10-8-16(9-11-17)18-12-13-21(23-15(3)24)20-7-5-4-6-19(18)20/h4-11,14,18,21H,12-13H2,1-3H3,(H,23,24)/t18-,21?/m1/s1.
What are the key properties of propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate?
propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate has a molecular weight of 351.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate is sourced from PubChem (CID 138512233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).