1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate

C17H20ClFN2O4 — CID 174647046

IUPAC1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate
SMILESCC(C)(C)OC(=O)[C@@H](CCc1c[nH]c2cc(Cl)c(F)cc12)C(=O)ON
InChIInChI=1S/C17H20ClFN2O4/c1-17(2,3)24-15(22)10(16(23)25-20)5-4-9-8-21-14-7-12(18)13(19)6-11(9)14/h6-8,10,21H,4-5,20H2,1-3H3/t10-/m1/s1
InChIKeyHKMCHOFYQAGNKG-SNVBAGLBSA-N
MW370.81 g/mol
LogP3.27
Rot. Bonds5

About 1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate

1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate (PubChem CID 174647046) has the molecular formula C17H20ClFN2O4 and a molecular weight of 370.81 g/mol. Its IUPAC name is 1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate.

Molecular Properties

Compound Name1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate
PubChem CID174647046
Molecular FormulaC17H20ClFN2O4
Molecular Weight370.81 g/mol
Exact Mass370.11
IUPAC Name1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate
SMILESCC(C)(C)OC(=O)[C@@H](CCc1c[nH]c2cc(Cl)c(F)cc12)C(=O)ON
InChIInChI=1S/C17H20ClFN2O4/c1-17(2,3)24-15(22)10(16(23)25-20)5-4-9-8-21-14-7-12(18)13(19)6-11(9)14/h6-8,10,21H,4-5,20H2,1-3H3/t10-/m1/s1
InChIKeyHKMCHOFYQAGNKG-SNVBAGLBSA-N
XLogP3.27
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate?
The IUPAC name of 1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate (CID 174647046) is 1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate.
What is the SMILES notation for 1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate?
The canonical SMILES for 1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate is CC(C)(C)OC(=O)[C@@H](CCc1c[nH]c2cc(Cl)c(F)cc12)C(=O)ON.
What is the InChIKey of 1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate?
The InChIKey is HKMCHOFYQAGNKG-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20ClFN2O4/c1-17(2,3)24-15(22)10(16(23)25-20)5-4-9-8-21-14-7-12(18)13(19)6-11(9)14/h6-8,10,21H,4-5,20H2,1-3H3/t10-/m1/s1.
What are the key properties of 1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate?
1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate has a molecular weight of 370.81 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate is sourced from PubChem (CID 174647046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).