tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate

C22H27FN2O4 — CID 123792278

IUPACtert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCN=O)Cc1ccc(COCc2cccc(F)c2)cc1
InChIInChI=1S/C22H27FN2O4/c1-22(2,3)29-21(26)25(12-11-24-27)14-17-7-9-18(10-8-17)15-28-16-19-5-4-6-20(23)13-19/h4-10,13H,11-12,14-16H2,1-3H3
InChIKeyIQRVFPMTAXLKCU-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.05
Rot. Bonds9

About tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate

tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate (PubChem CID 123792278) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate
PubChem CID123792278
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Nametert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCN=O)Cc1ccc(COCc2cccc(F)c2)cc1
InChIInChI=1S/C22H27FN2O4/c1-22(2,3)29-21(26)25(12-11-24-27)14-17-7-9-18(10-8-17)15-28-16-19-5-4-6-20(23)13-19/h4-10,13H,11-12,14-16H2,1-3H3
InChIKeyIQRVFPMTAXLKCU-UHFFFAOYSA-N
XLogP5.05
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4-fluorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 18933288
tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 166513805
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507
tert-butyl N-ethyl-N-[[2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methyl]carbamate
CID 55700391
tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 91503226
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate (CID 123792278) is tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate is CC(C)(C)OC(=O)N(CCN=O)Cc1ccc(COCc2cccc(F)c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate?
The InChIKey is IQRVFPMTAXLKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-22(2,3)29-21(26)25(12-11-24-27)14-17-7-9-18(10-8-17)15-28-16-19-5-4-6-20(23)13-19/h4-10,13H,11-12,14-16H2,1-3H3.
What are the key properties of tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate?
tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate has a molecular weight of 402.47 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate is sourced from PubChem (CID 123792278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).