ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate

C13H15Cl2NO2 — CID 70500088

IUPACethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](N)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C13H15Cl2NO2/c1-2-18-13(17)8-4-6-10(16)7-3-5-9(14)12(15)11(7)8/h3,5,8,10H,2,4,6,16H2,1H3/t8-,10-/m0/s1
InChIKeyVONFJCLNGQXGJQ-WPRPVWTQSA-N
MW288.17 g/mol
LogP3.43
Rot. Bonds2

About ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate

ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 70500088) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate
PubChem CID70500088
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Nameethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](N)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C13H15Cl2NO2/c1-2-18-13(17)8-4-6-10(16)7-3-5-9(14)12(15)11(7)8/h3,5,8,10H,2,4,6,16H2,1H3/t8-,10-/m0/s1
InChIKeyVONFJCLNGQXGJQ-WPRPVWTQSA-N
XLogP3.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 70500088) is ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate is CCOC(=O)[C@H]1CC[C@H](N)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The InChIKey is VONFJCLNGQXGJQ-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-2-18-13(17)8-4-6-10(16)7-3-5-9(14)12(15)11(7)8/h3,5,8,10H,2,4,6,16H2,1H3/t8-,10-/m0/s1.
What are the key properties of ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 288.17 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 70500088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).