tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate

C17H25F2NO3 — CID 171661704

IUPACtert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCCCCOC(CNC(=O)OC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C17H25F2NO3/c1-5-6-7-22-15(11-20-16(21)23-17(2,3)4)12-8-13(18)10-14(19)9-12/h8-10,15H,5-7,11H2,1-4H3,(H,20,21)
InChIKeyFUDNKTBIKDSPSD-UHFFFAOYSA-N
MW329.39 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 171661704) has the molecular formula C17H25F2NO3 and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID171661704
Molecular FormulaC17H25F2NO3
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nametert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCCCCOC(CNC(=O)OC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C17H25F2NO3/c1-5-6-7-22-15(11-20-16(21)23-17(2,3)4)12-8-13(18)10-14(19)9-12/h8-10,15H,5-7,11H2,1-4H3,(H,20,21)
InChIKeyFUDNKTBIKDSPSD-UHFFFAOYSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-1,3-oxazolidin-2-one
CID 202193
(5S)-5-phenyl-1,3-oxazolidin-2-one
CID 10855806
(2S,3S)-1,2-Epoxy-3-(Cbz-amino)-4-phenylbutane
CID 9861019
4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-
CID 853161
Hexyl (2-hydroxy-2-phenylethyl)carbamate
CID 2840978
Pentyl (2-hydroxy-2-phenylethyl)carbamate
CID 2841235
Benzyl phenethylcarbamate
CID 4779135
4-Methyl-5-phenyl-1,3-oxazolidin-2-one
CID 250174
Ephedrine, O-acetyl-
CID 71291
tert-butyl N-(2-hydroxy-2-phenylethyl)carbamate
CID 9816137
benzyl N-[(2S)-1-ethenoxy-3-phenylpropan-2-yl]carbamate
CID 90679319
tert-butyl N-(1-phenylmethoxyhexadecan-2-yl)carbamate
CID 44373569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate (CID 171661704) is tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate is CCCCOC(CNC(=O)OC(C)(C)C)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is FUDNKTBIKDSPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO3/c1-5-6-7-22-15(11-20-16(21)23-17(2,3)4)12-8-13(18)10-14(19)9-12/h8-10,15H,5-7,11H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 329.39 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-butoxy-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 171661704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).