methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate

C16H25NO3S — CID 71664952

IUPACmethyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
SMILESCOC(=O)c1ccc([C@H](N[S@](=O)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C16H25NO3S/c1-11(2)14(17-21(19)16(3,4)5)12-7-9-13(10-8-12)15(18)20-6/h7-11,14,17H,1-6H3/t14-,21-/m1/s1
InChIKeyWRQKCTJOMCHGDN-SPLOXXLWSA-N
MW311.45 g/mol
LogP3.22
Rot. Bonds5

About methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate

methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate (PubChem CID 71664952) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
PubChem CID71664952
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Namemethyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
SMILESCOC(=O)c1ccc([C@H](N[S@](=O)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C16H25NO3S/c1-11(2)14(17-21(19)16(3,4)5)12-7-9-13(10-8-12)15(18)20-6/h7-11,14,17H,1-6H3/t14-,21-/m1/s1
InChIKeyWRQKCTJOMCHGDN-SPLOXXLWSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate with MolForge

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Related Compounds

tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
CID 67396235
tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 67395736
(R)-N-[(1S,2R)-1-(4-chlorophenyl)-2-hydroxy-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 135061289
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate
CID 122210222
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate
CID 159493673
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate
CID 122210226
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
(S)-N-[(1R)-1-(4-chloro-3,5-dimethylphenyl)-2-methylpropyl]-2-methylpropane-2-sulfinamide
CID 163838446
methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate
CID 134080804

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate (CID 71664952) is methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate is COC(=O)c1ccc([C@H](N[S@](=O)C(C)(C)C)C(C)C)cc1.
What is the InChIKey of methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate?
The InChIKey is WRQKCTJOMCHGDN-SPLOXXLWSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-11(2)14(17-21(19)16(3,4)5)12-7-9-13(10-8-12)15(18)20-6/h7-11,14,17H,1-6H3/t14-,21-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate?
methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate has a molecular weight of 311.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate is sourced from PubChem (CID 71664952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).