methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate

C20H18Cl2FNO3 — CID 151911029

IUPACmethyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C1CC1CO2
InChIInChI=1S/C20H18Cl2FNO3/c1-26-20(25)16(24)5-9-2-3-12(18-14(21)6-11(23)7-15(18)22)19-17(9)13-4-10(13)8-27-19/h2-3,6-7,10,13,16H,4-5,8,24H2,1H3/t10?,13?,16-/m0/s1
InChIKeySUTRKNNKNUMPCJ-MEKTXKAGSA-N
MW410.27 g/mol
LogP4.34
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate

methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate (PubChem CID 151911029) has the molecular formula C20H18Cl2FNO3 and a molecular weight of 410.27 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate
PubChem CID151911029
Molecular FormulaC20H18Cl2FNO3
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Namemethyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C1CC1CO2
InChIInChI=1S/C20H18Cl2FNO3/c1-26-20(25)16(24)5-9-2-3-12(18-14(21)6-11(23)7-15(18)22)19-17(9)13-4-10(13)8-27-19/h2-3,6-7,10,13,16H,4-5,8,24H2,1H3/t10?,13?,16-/m0/s1
InChIKeySUTRKNNKNUMPCJ-MEKTXKAGSA-N
XLogP4.34
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid
CID 146565470
3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146565698
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
CID 171238434
methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate
CID 170883507
methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate
CID 146614888
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate
CID 162226665
methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate
CID 68785702
methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate
CID 146615168

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate (CID 151911029) is methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C1CC1CO2.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate?
The InChIKey is SUTRKNNKNUMPCJ-MEKTXKAGSA-N. The full InChI is InChI=1S/C20H18Cl2FNO3/c1-26-20(25)16(24)5-9-2-3-12(18-14(21)6-11(23)7-15(18)22)19-17(9)13-4-10(13)8-27-19/h2-3,6-7,10,13,16H,4-5,8,24H2,1H3/t10?,13?,16-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate?
methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate has a molecular weight of 410.27 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate is sourced from PubChem (CID 151911029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).