tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate

C16H25FN2O3 — CID 146196773

IUPACtert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
SMILESC[C@@H](N)c1cc(F)ccc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25FN2O3/c1-11(18)13-10-12(17)6-7-14(13)21-9-5-8-19-15(20)22-16(2,3)4/h6-7,10-11H,5,8-9,18H2,1-4H3,(H,19,20)/t11-/m1/s1
InChIKeyRGTFRLIHFGYOHE-LLVKDONJSA-N
MW312.39 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate

tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate (PubChem CID 146196773) has the molecular formula C16H25FN2O3 and a molecular weight of 312.39 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
PubChem CID146196773
Molecular FormulaC16H25FN2O3
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC Nametert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
SMILESC[C@@H](N)c1cc(F)ccc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25FN2O3/c1-11(18)13-10-12(17)6-7-14(13)21-9-5-8-19-15(20)22-16(2,3)4/h6-7,10-11H,5,8-9,18H2,1-4H3,(H,19,20)/t11-/m1/s1
InChIKeyRGTFRLIHFGYOHE-LLVKDONJSA-N
XLogP3.14
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 133080612
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate
CID 145224630
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]cyclobutyl]carbamate
CID 153356613
(1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine
CID 103032866
tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
CID 66552517
(1R)-1-(5-fluoro-2-pentoxyphenyl)ethanamine
CID 63370186
2-amino-N-[3-(2,4-difluorophenoxy)propyl]propanamide
CID 112509123
tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;ethane
CID 176700845
tert-butyl N-[2-(4-fluoro-2-propan-2-ylphenoxy)propyl]carbamate
CID 145230413
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate (CID 146196773) is tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate is C[C@@H](N)c1cc(F)ccc1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate?
The InChIKey is RGTFRLIHFGYOHE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-11(18)13-10-12(17)6-7-14(13)21-9-5-8-19-15(20)22-16(2,3)4/h6-7,10-11H,5,8-9,18H2,1-4H3,(H,19,20)/t11-/m1/s1.
What are the key properties of tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate?
tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate has a molecular weight of 312.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate is sourced from PubChem (CID 146196773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).