tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate

C21H27FN2O2 — CID 58890804

IUPACtert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate
SMILESC[C@H](N[C@@H](C)c1ccc(NC(=O)OC(C)(C)C)c(F)c1)c1ccccc1
InChIInChI=1S/C21H27FN2O2/c1-14(16-9-7-6-8-10-16)23-15(2)17-11-12-19(18(22)13-17)24-20(25)26-21(3,4)5/h6-15,23H,1-5H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyQLADMHKWHDSKRV-GJZGRUSLSA-N
MW358.46 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate

tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate (PubChem CID 58890804) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate
PubChem CID58890804
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Nametert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate
SMILESC[C@H](N[C@@H](C)c1ccc(NC(=O)OC(C)(C)C)c(F)c1)c1ccccc1
InChIInChI=1S/C21H27FN2O2/c1-14(16-9-7-6-8-10-16)23-15(2)17-11-12-19(18(22)13-17)24-20(25)26-21(3,4)5/h6-15,23H,1-5H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyQLADMHKWHDSKRV-GJZGRUSLSA-N
XLogP5.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate (CID 58890804) is tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate is C[C@H](N[C@@H](C)c1ccc(NC(=O)OC(C)(C)C)c(F)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate?
The InChIKey is QLADMHKWHDSKRV-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-14(16-9-7-6-8-10-16)23-15(2)17-11-12-19(18(22)13-17)24-20(25)26-21(3,4)5/h6-15,23H,1-5H3,(H,24,25)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate?
tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate has a molecular weight of 358.46 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 58890804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).