methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C12H14ClNO2 — CID 54204420

IUPACmethyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(Cl)cc2[C@@H](N)C1
InChIInChI=1S/C12H14ClNO2/c1-16-12(15)8-4-7-2-3-9(13)6-10(7)11(14)5-8/h2-3,6,8,11H,4-5,14H2,1H3/t8-,11-/m0/s1
InChIKeyPRMYMCGEFPBHMJ-KWQFWETISA-N
MW239.70 g/mol
LogP2.08
Rot. Bonds1

About methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate

methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 54204420) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID54204420
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(Cl)cc2[C@@H](N)C1
InChIInChI=1S/C12H14ClNO2/c1-16-12(15)8-4-7-2-3-9(13)6-10(7)11(14)5-8/h2-3,6,8,11H,4-5,14H2,1H3/t8-,11-/m0/s1
InChIKeyPRMYMCGEFPBHMJ-KWQFWETISA-N
XLogP2.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 54204420) is methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate is COC(=O)[C@H]1Cc2ccc(Cl)cc2[C@@H](N)C1.
What is the InChIKey of methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is PRMYMCGEFPBHMJ-KWQFWETISA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-16-12(15)8-4-7-2-3-9(13)6-10(7)11(14)5-8/h2-3,6,8,11H,4-5,14H2,1H3/t8-,11-/m0/s1.
What are the key properties of methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 239.70 g/mol, XLogP of 2.08, 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-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 54204420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).