tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate

C23H29NO3S — CID 59021793

IUPACtert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
SMILESCOc1cccc(Sc2ccc3c(c2)CCC[C@H]3CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29NO3S/c1-23(2,3)27-22(25)24-15-17-8-5-7-16-13-20(11-12-21(16)17)28-19-10-6-9-18(14-19)26-4/h6,9-14,17H,5,7-8,15H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeyXAEQGYFVZBSYOJ-KRWDZBQOSA-N
MW399.56 g/mol
LogP5.79
Rot. Bonds5

About tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate

tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate (PubChem CID 59021793) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
PubChem CID59021793
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Nametert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
SMILESCOc1cccc(Sc2ccc3c(c2)CCC[C@H]3CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29NO3S/c1-23(2,3)27-22(25)24-15-17-8-5-7-16-13-20(11-12-21(16)17)28-19-10-6-9-18(14-19)26-4/h6,9-14,17H,5,7-8,15H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeyXAEQGYFVZBSYOJ-KRWDZBQOSA-N
XLogP5.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 59021765
potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate
CID 157348023
3,3,3-trifluoro-N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanamide
CID 86794394
methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598324
4-N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]benzene-1,4-dicarboxamide
CID 91648652
4-N-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]benzene-1,4-dicarboxamide
CID 99640978
chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 165440362
methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 66651422
3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 77104942
tert-butyl N-[[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylcarbamoyl)phenyl]methyl]carbamate
CID 46578833
benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 68836172
tert-butyl N-[(5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]carbamate
CID 168830518

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate (CID 59021793) is tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate is COc1cccc(Sc2ccc3c(c2)CCC[C@H]3CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The InChIKey is XAEQGYFVZBSYOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-23(2,3)27-22(25)24-15-17-8-5-7-16-13-20(11-12-21(16)17)28-19-10-6-9-18(14-19)26-4/h6,9-14,17H,5,7-8,15H2,1-4H3,(H,24,25)/t17-/m0/s1.
What are the key properties of tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate has a molecular weight of 399.56 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate is sourced from PubChem (CID 59021793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).