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

C22H25NO3 — CID 147906659

IUPACpropan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate
SMILESCC(=O)N[C@@H]1CC[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-WIYYLYMNSA-N
MW351.45 g/mol
LogP4.35
Rot. Bonds4

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

propan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate (PubChem CID 147906659) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is propan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate
PubChem CID147906659
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namepropan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate
SMILESCC(=O)N[C@@H]1CC[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-WIYYLYMNSA-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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate (CID 147906659) is propan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate is CC(=O)N[C@@H]1CC[C@H](c2ccc(C(=O)OC(C)C)cc2)c2ccccc21.
What is the InChIKey of propan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate?
The InChIKey is IFIBWWMKNLBILR-WIYYLYMNSA-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,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate?
propan-2-yl 4-[(1R,4R)-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,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate is sourced from PubChem (CID 147906659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).