tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate

C18H23F4N3O4 — CID 166470551

IUPACtert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate
SMILESCC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(F)cc1[C@@H](C)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H23F4N3O4/c1-9(15(27)23-8-18(20,21)22)11-6-12(19)14(7-13(11)24-10(2)26)25-16(28)29-17(3,4)5/h6-7,9H,8H2,1-5H3,(H,23,27)(H,24,26)(H,25,28)/t9-/m1/s1
InChIKeyYXFYBIAWLNXAGS-SECBINFHSA-N
MW421.39 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate

tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate (PubChem CID 166470551) has the molecular formula C18H23F4N3O4 and a molecular weight of 421.39 g/mol. Its IUPAC name is tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate
PubChem CID166470551
Molecular FormulaC18H23F4N3O4
Molecular Weight421.39 g/mol
Exact Mass421.16
IUPAC Nametert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate
SMILESCC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(F)cc1[C@@H](C)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H23F4N3O4/c1-9(15(27)23-8-18(20,21)22)11-6-12(19)14(7-13(11)24-10(2)26)25-16(28)29-17(3,4)5/h6-7,9H,8H2,1-5H3,(H,23,27)(H,24,26)(H,25,28)/t9-/m1/s1
InChIKeyYXFYBIAWLNXAGS-SECBINFHSA-N
XLogP3.91
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate (CID 166470551) is tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate is CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(F)cc1[C@@H](C)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
The InChIKey is YXFYBIAWLNXAGS-SECBINFHSA-N. The full InChI is InChI=1S/C18H23F4N3O4/c1-9(15(27)23-8-18(20,21)22)11-6-12(19)14(7-13(11)24-10(2)26)25-16(28)29-17(3,4)5/h6-7,9H,8H2,1-5H3,(H,23,27)(H,24,26)(H,25,28)/t9-/m1/s1.
What are the key properties of tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate has a molecular weight of 421.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-acetamido-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate is sourced from PubChem (CID 166470551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).