ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate

C18H27NO3S — CID 170356452

IUPACethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
SMILESCCOC(=O)C[C@@]1(N[S@@](=O)C(C)(C)C)CCCc2ccccc21
InChIInChI=1S/C18H27NO3S/c1-5-22-16(20)13-18(19-23(21)17(2,3)4)12-8-10-14-9-6-7-11-15(14)18/h6-7,9,11,19H,5,8,10,12-13H2,1-4H3/t18-,23-/m0/s1
InChIKeyPETADRKRJNEKFO-MBSDFSHPSA-N
MW337.49 g/mol
LogP3.22
Rot. Bonds5

About ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate

ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate (PubChem CID 170356452) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
PubChem CID170356452
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nameethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
SMILESCCOC(=O)C[C@@]1(N[S@@](=O)C(C)(C)C)CCCc2ccccc21
InChIInChI=1S/C18H27NO3S/c1-5-22-16(20)13-18(19-23(21)17(2,3)4)12-8-10-14-9-6-7-11-15(14)18/h6-7,9,11,19H,5,8,10,12-13H2,1-4H3/t18-,23-/m0/s1
InChIKeyPETADRKRJNEKFO-MBSDFSHPSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[1-(ethylamino)-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 65234108
ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate
CID 176611133
ethyl 2-(1-amino-2,3-dihydroinden-1-yl)acetate
CID 79848288
tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium
CID 174147052
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
ethyl 2-(1-amino-7-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
CID 174154255
[1-(methylamino)-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 61054317
ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059492
methyl 2-[(1S)-1-amino-2,3-dihydroinden-1-yl]acetate
CID 134496722
ethyl 2-[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 94425197
ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate
CID 79128988
ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate
CID 134848412

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate (CID 170356452) is ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate is CCOC(=O)C[C@@]1(N[S@@](=O)C(C)(C)C)CCCc2ccccc21.
What is the InChIKey of ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The InChIKey is PETADRKRJNEKFO-MBSDFSHPSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-5-22-16(20)13-18(19-23(21)17(2,3)4)12-8-10-14-9-6-7-11-15(14)18/h6-7,9,11,19H,5,8,10,12-13H2,1-4H3/t18-,23-/m0/s1.
What are the key properties of ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate?
ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate has a molecular weight of 337.49 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 ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate is sourced from PubChem (CID 170356452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).