tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate

C17H22F3NO3 — CID 144942779

IUPACtert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1F)C1(CO)CC(F)(F)C1
InChIInChI=1S/C17H22F3NO3/c1-15(2,3)24-14(23)21-13(11-6-4-5-7-12(11)18)16(10-22)8-17(19,20)9-16/h4-7,13,22H,8-10H2,1-3H3,(H,21,23)
InChIKeySRQURHSTUKFEEM-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate

tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate (PubChem CID 144942779) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate
PubChem CID144942779
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1F)C1(CO)CC(F)(F)C1
InChIInChI=1S/C17H22F3NO3/c1-15(2,3)24-14(23)21-13(11-6-4-5-7-12(11)18)16(10-22)8-17(19,20)9-16/h4-7,13,22H,8-10H2,1-3H3,(H,21,23)
InChIKeySRQURHSTUKFEEM-UHFFFAOYSA-N
XLogP3.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
(2S,3R)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176458
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 110409696
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate (CID 144942779) is tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)NC(c1ccccc1F)C1(CO)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate?
The InChIKey is SRQURHSTUKFEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-15(2,3)24-14(23)21-13(11-6-4-5-7-12(11)18)16(10-22)8-17(19,20)9-16/h4-7,13,22H,8-10H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate?
tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate has a molecular weight of 345.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 144942779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).