[(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate

C15H15BrO2 — CID 177415384

IUPAC[(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate
SMILESCCC(=O)O[C@H](CBr)c1ccc2ccccc2c1
InChIInChI=1S/C15H15BrO2/c1-2-15(17)18-14(10-16)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,2,10H2,1H3/t14-/m1/s1
InChIKeyLMRQQLYCHMWEPN-CQSZACIVSA-N
MW307.19 g/mol
LogP4.23
Rot. Bonds4

About [(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate

[(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate (PubChem CID 177415384) has the molecular formula C15H15BrO2 and a molecular weight of 307.19 g/mol. Its IUPAC name is [(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate.

Molecular Properties

Compound Name[(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate
PubChem CID177415384
Molecular FormulaC15H15BrO2
Molecular Weight307.19 g/mol
Exact Mass306.03
IUPAC Name[(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate
SMILESCCC(=O)O[C@H](CBr)c1ccc2ccccc2c1
InChIInChI=1S/C15H15BrO2/c1-2-15(17)18-14(10-16)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,2,10H2,1H3/t14-/m1/s1
InChIKeyLMRQQLYCHMWEPN-CQSZACIVSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-naphthalen-2-ylpropyl] acetate
CID 58079221
ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate
CID 102406354
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
1-naphthalen-2-ylethyl pentanoate
CID 46886522
ethane;1-naphthalen-2-ylpropan-1-ol
CID 143858826
1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate
CID 160955253
propanoyl naphthalene-2-carboxylate
CID 118192395
2-naphthalen-2-ylbutanoic acid
CID 27266
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
[(1R)-1-naphthalen-2-ylbut-3-enyl] prop-2-enoate
CID 67366945

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate?
The IUPAC name of [(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate (CID 177415384) is [(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate.
What is the SMILES notation for [(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate?
The canonical SMILES for [(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate is CCC(=O)O[C@H](CBr)c1ccc2ccccc2c1.
What is the InChIKey of [(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate?
The InChIKey is LMRQQLYCHMWEPN-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15BrO2/c1-2-15(17)18-14(10-16)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,2,10H2,1H3/t14-/m1/s1.
What are the key properties of [(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate?
[(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate has a molecular weight of 307.19 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate is sourced from PubChem (CID 177415384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).