tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate

C18H27NO2S — CID 68861315

IUPACtert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate
SMILESCNC1Cc2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2C1
InChIInChI=1S/C18H27NO2S/c1-17(2,3)21-16(20)18(4,5)22-15-8-7-12-9-14(19-6)10-13(12)11-15/h7-8,11,14,19H,9-10H2,1-6H3
InChIKeyACWMMODAYROOQV-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate

tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate (PubChem CID 68861315) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate
PubChem CID68861315
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Nametert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate
SMILESCNC1Cc2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2C1
InChIInChI=1S/C18H27NO2S/c1-17(2,3)21-16(20)18(4,5)22-15-8-7-12-9-14(19-6)10-13(12)11-15/h7-8,11,14,19H,9-10H2,1-6H3
InChIKeyACWMMODAYROOQV-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid
CID 141090714
butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate
CID 69467556
tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate
CID 22708167
3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid
CID 90909511
tert-butyl N-(5-methylsulfonyl-2,3-dihydro-1H-inden-2-yl)carbamate
CID 154687251
(2R)-5-methoxy-N-methyl-2,3-dihydro-1H-inden-2-amine
CID 86334379
tert-butyl N-(5-propyl-2,3-dihydro-1H-inden-2-yl)carbamate
CID 71098528
(2R)-5-fluoro-N-methyl-2,3-dihydro-1H-inden-2-amine
CID 86334375
(2S)-5-fluoro-N-methyl-2,3-dihydro-1H-inden-2-amine
CID 86334377
methyl 2-(4-chloro-3-methylphenyl)sulfanyl-2-methylpropanoate
CID 117034054
tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate
CID 59983489
methyl 2-(2,3-dihydro-1H-inden-2-ylamino)-2-methylpropanoate
CID 43726172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate (CID 68861315) is tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate is CNC1Cc2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2C1.
What is the InChIKey of tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate?
The InChIKey is ACWMMODAYROOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-17(2,3)21-16(20)18(4,5)22-15-8-7-12-9-14(19-6)10-13(12)11-15/h7-8,11,14,19H,9-10H2,1-6H3.
What are the key properties of tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate?
tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate has a molecular weight of 321.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate is sourced from PubChem (CID 68861315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).