[8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate

C19H25NO4 — CID 118982153

IUPAC[8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate
SMILESCC(=O)NCCC1=CCCc2ccc(OC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C19H25NO4/c1-13(21)20-11-10-15-7-5-6-14-8-9-16(12-17(14)15)23-18(22)24-19(2,3)4/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,21)
InChIKeyLBVCQMZZWZNFQU-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.86
Rot. Bonds4

About [8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate

[8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate (PubChem CID 118982153) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate
PubChem CID118982153
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate
SMILESCC(=O)NCCC1=CCCc2ccc(OC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C19H25NO4/c1-13(21)20-11-10-15-7-5-6-14-8-9-16(12-17(14)15)23-18(22)24-19(2,3)4/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,21)
InChIKeyLBVCQMZZWZNFQU-UHFFFAOYSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-(7-methoxy-3,4-dihydronaphthalen-1-yl)-N-[2-(7-methoxy-3,4-dihydronaphthalen-1-yl)ethyl]ethanamine
CID 123816492
CID 157233374
CID 157233374
tert-butyl (2-methyl-2,3-dihydro-1H-inden-5-yl) carbonate
CID 147806916
[3-(2-acetamidoethyl)-1H-indol-6-yl] acetate
CID 169222411
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
N-(2-acetamidoethyl)-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 26655876
tert-butyl (4-butylphenyl) carbonate
CID 22625486
S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate
CID 18343420
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335

Frequently Asked Questions

What is the IUPAC name of [8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate?
The IUPAC name of [8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate (CID 118982153) is [8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate.
What is the SMILES notation for [8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate?
The canonical SMILES for [8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate is CC(=O)NCCC1=CCCc2ccc(OC(=O)OC(C)(C)C)cc21.
What is the InChIKey of [8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate?
The InChIKey is LBVCQMZZWZNFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-13(21)20-11-10-15-7-5-6-14-8-9-16(12-17(14)15)23-18(22)24-19(2,3)4/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,21).
What are the key properties of [8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate?
[8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate has a molecular weight of 331.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-acetamidoethyl)-5,6-dihydronaphthalen-2-yl] tert-butyl carbonate is sourced from PubChem (CID 118982153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).