benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate

C17H27FN2O4 — CID 138694418

IUPACbenzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate
SMILESCC(C)(OCCOCCN)C(F)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H27FN2O4/c1-17(2,24-11-10-22-9-8-19)15(18)12-20-16(21)23-13-14-6-4-3-5-7-14/h3-7,15H,8-13,19H2,1-2H3,(H,20,21)
InChIKeyWWZJOCXXEXLUNB-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.02
Rot. Bonds11

About benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate

benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate (PubChem CID 138694418) has the molecular formula C17H27FN2O4 and a molecular weight of 342.41 g/mol. Its IUPAC name is benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate
PubChem CID138694418
Molecular FormulaC17H27FN2O4
Molecular Weight342.41 g/mol
Exact Mass342.20
IUPAC Namebenzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate
SMILESCC(C)(OCCOCCN)C(F)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H27FN2O4/c1-17(2,24-11-10-22-9-8-19)15(18)12-20-16(21)23-13-14-6-4-3-5-7-14/h3-7,15H,8-13,19H2,1-2H3,(H,20,21)
InChIKeyWWZJOCXXEXLUNB-UHFFFAOYSA-N
XLogP2.02
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid
CID 170431395
benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate
CID 138695393
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
(2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid
CID 156758866
benzyl N-(2-amino-3,3-difluoropropyl)carbamate
CID 86731696
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 155680643
benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 134608665

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate?
The IUPAC name of benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate (CID 138694418) is benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate is CC(C)(OCCOCCN)C(F)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate?
The InChIKey is WWZJOCXXEXLUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O4/c1-17(2,24-11-10-22-9-8-19)15(18)12-20-16(21)23-13-14-6-4-3-5-7-14/h3-7,15H,8-13,19H2,1-2H3,(H,20,21).
What are the key properties of benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate?
benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate has a molecular weight of 342.41 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate is sourced from PubChem (CID 138694418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).