methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate

C14H14ClF2NO3 — CID 169212160

IUPACmethyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc(Cl)c(F)c1[C@@H]1C[C@H]1F
InChIInChI=1S/C14H14ClF2NO3/c1-18(6-11(19)21-2)14(20)7-3-4-9(15)13(17)12(7)8-5-10(8)16/h3-4,8,10H,5-6H2,1-2H3/t8-,10-/m1/s1
InChIKeyQTDRCJFRQIODRD-PSASIEDQSA-N
MW317.72 g/mol
LogP2.55
Rot. Bonds4

About methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate

methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate (PubChem CID 169212160) has the molecular formula C14H14ClF2NO3 and a molecular weight of 317.72 g/mol. Its IUPAC name is methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate
PubChem CID169212160
Molecular FormulaC14H14ClF2NO3
Molecular Weight317.72 g/mol
Exact Mass317.06
IUPAC Namemethyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc(Cl)c(F)c1[C@@H]1C[C@H]1F
InChIInChI=1S/C14H14ClF2NO3/c1-18(6-11(19)21-2)14(20)7-3-4-9(15)13(17)12(7)8-5-10(8)16/h3-4,8,10H,5-6H2,1-2H3/t8-,10-/m1/s1
InChIKeyQTDRCJFRQIODRD-PSASIEDQSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate (CID 169212160) is methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1ccc(Cl)c(F)c1[C@@H]1C[C@H]1F.
What is the InChIKey of methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate?
The InChIKey is QTDRCJFRQIODRD-PSASIEDQSA-N. The full InChI is InChI=1S/C14H14ClF2NO3/c1-18(6-11(19)21-2)14(20)7-3-4-9(15)13(17)12(7)8-5-10(8)16/h3-4,8,10H,5-6H2,1-2H3/t8-,10-/m1/s1.
What are the key properties of methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate?
methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate has a molecular weight of 317.72 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-3-fluoro-2-[(1S,2R)-2-fluorocyclopropyl]benzoyl]-methylamino]acetate is sourced from PubChem (CID 169212160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).