tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate

C17H27NO3S — CID 67396235

IUPACtert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
SMILESC[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-12(18-22(20)17(5,6)7)13-8-10-14(11-9-13)15(19)21-16(2,3)4/h8-12,18H,1-7H3/t12-,22+/m0/s1
InChIKeyNXECTQSTOKEIDP-AMXDTQDGSA-N
MW325.47 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate

tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate (PubChem CID 67396235) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
PubChem CID67396235
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Nametert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
SMILESC[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-12(18-22(20)17(5,6)7)13-8-10-14(11-9-13)15(19)21-16(2,3)4/h8-12,18H,1-7H3/t12-,22+/m0/s1
InChIKeyNXECTQSTOKEIDP-AMXDTQDGSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate with MolForge

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Related Compounds

tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate
CID 67395689
tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
CID 76779879
tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 67395736
tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate
CID 77277711
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 71664952
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86732639
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707
tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate
CID 123323833
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate?
The IUPAC name of tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate (CID 67396235) is tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate is C[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate?
The InChIKey is NXECTQSTOKEIDP-AMXDTQDGSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-12(18-22(20)17(5,6)7)13-8-10-14(11-9-13)15(19)21-16(2,3)4/h8-12,18H,1-7H3/t12-,22+/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate?
tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate has a molecular weight of 325.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate is sourced from PubChem (CID 67396235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).