tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate

C24H27NO2 — CID 101235687

IUPACtert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate
SMILESCC(C)(C)OC(=O)C[C@@H](NCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C24H27NO2/c1-24(2,3)27-23(26)16-22(25-17-18-10-5-4-6-11-18)21-15-9-13-19-12-7-8-14-20(19)21/h4-15,22,25H,16-17H2,1-3H3/t22-/m1/s1
InChIKeyCEHJYLKKUAAJKA-JOCHJYFZSA-N
MW361.49 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate

tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate (PubChem CID 101235687) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate
PubChem CID101235687
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Nametert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate
SMILESCC(C)(C)OC(=O)C[C@@H](NCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C24H27NO2/c1-24(2,3)27-23(26)16-22(25-17-18-10-5-4-6-11-18)21-15-9-13-19-12-7-8-14-20(19)21/h4-15,22,25H,16-17H2,1-3H3/t22-/m1/s1
InChIKeyCEHJYLKKUAAJKA-JOCHJYFZSA-N
XLogP5.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate
CID 134918783
methyl 2-[(1-naphthalen-1-yl-2-phenylethyl)amino]acetate
CID 140505249
(3S,4R)-3-amino-5-[(2-methylpropan-2-yl)oxy]-4-naphthalen-1-yl-5-oxopentanoic acid
CID 29416205
tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate
CID 10599023
[2-(benzylamino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397161
tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate
CID 22032681
(2R)-2-[amino(naphthalen-1-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57350241
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate?
The IUPAC name of tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate (CID 101235687) is tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate?
The canonical SMILES for tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate is CC(C)(C)OC(=O)C[C@@H](NCc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate?
The InChIKey is CEHJYLKKUAAJKA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27NO2/c1-24(2,3)27-23(26)16-22(25-17-18-10-5-4-6-11-18)21-15-9-13-19-12-7-8-14-20(19)21/h4-15,22,25H,16-17H2,1-3H3/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate?
tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate has a molecular weight of 361.49 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 101235687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).