methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate

C11H12ClNO3 — CID 131428420

IUPACmethyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1OCC[C@@H]2N
InChIInChI=1S/C11H12ClNO3/c1-15-11(14)8-5-6(12)4-7-9(13)2-3-16-10(7)8/h4-5,9H,2-3,13H2,1H3/t9-/m0/s1
InChIKeyFPLJCEBTVGRQBI-VIFPVBQESA-N
MW241.67 g/mol
LogP1.91
Rot. Bonds1

About methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate

methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate (PubChem CID 131428420) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate
PubChem CID131428420
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Namemethyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1OCC[C@@H]2N
InChIInChI=1S/C11H12ClNO3/c1-15-11(14)8-5-6(12)4-7-9(13)2-3-16-10(7)8/h4-5,9H,2-3,13H2,1H3/t9-/m0/s1
InChIKeyFPLJCEBTVGRQBI-VIFPVBQESA-N
XLogP1.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate?
The IUPAC name of methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate (CID 131428420) is methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate.
What is the SMILES notation for methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate?
The canonical SMILES for methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate is COC(=O)c1cc(Cl)cc2c1OCC[C@@H]2N.
What is the InChIKey of methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate?
The InChIKey is FPLJCEBTVGRQBI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-15-11(14)8-5-6(12)4-7-9(13)2-3-16-10(7)8/h4-5,9H,2-3,13H2,1H3/t9-/m0/s1.
What are the key properties of methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate?
methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate has a molecular weight of 241.67 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate is sourced from PubChem (CID 131428420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).