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

C12H13Cl2NO2 — CID 54027113

IUPACmethyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2c(ccc(Cl)c2Cl)[C@@H](N)C1
InChIInChI=1S/C12H13Cl2NO2/c1-17-12(16)6-4-8-7(10(15)5-6)2-3-9(13)11(8)14/h2-3,6,10H,4-5,15H2,1H3/t6-,10-/m0/s1
InChIKeyLCYYIHNADDGATN-WKEGUHRASA-N
MW274.15 g/mol
LogP2.73
Rot. Bonds1

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

methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 54027113) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID54027113
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Namemethyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2c(ccc(Cl)c2Cl)[C@@H](N)C1
InChIInChI=1S/C12H13Cl2NO2/c1-17-12(16)6-4-8-7(10(15)5-6)2-3-9(13)11(8)14/h2-3,6,10H,4-5,15H2,1H3/t6-,10-/m0/s1
InChIKeyLCYYIHNADDGATN-WKEGUHRASA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 54027113) is methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate is COC(=O)[C@H]1Cc2c(ccc(Cl)c2Cl)[C@@H](N)C1.
What is the InChIKey of methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is LCYYIHNADDGATN-WKEGUHRASA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-17-12(16)6-4-8-7(10(15)5-6)2-3-9(13)11(8)14/h2-3,6,10H,4-5,15H2,1H3/t6-,10-/m0/s1.
What are the key properties of methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 274.15 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 54027113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).