tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate

C20H27FN2O2S — CID 167265640

IUPACtert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate
SMILESCN[C@H](C)c1ccc(-c2cccc(F)c2CN(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C20H27FN2O2S/c1-13(22-5)17-10-11-18(26-17)14-8-7-9-16(21)15(14)12-23(6)19(24)25-20(2,3)4/h7-11,13,22H,12H2,1-6H3/t13-/m1/s1
InChIKeyZLMFVRPVAVZABZ-CYBMUJFWSA-N
MW378.51 g/mol
LogP5.20
Rot. Bonds5

About tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate (PubChem CID 167265640) has the molecular formula C20H27FN2O2S and a molecular weight of 378.51 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate
PubChem CID167265640
Molecular FormulaC20H27FN2O2S
Molecular Weight378.51 g/mol
Exact Mass378.18
IUPAC Nametert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate
SMILESCN[C@H](C)c1ccc(-c2cccc(F)c2CN(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C20H27FN2O2S/c1-13(22-5)17-10-11-18(26-17)14-8-7-9-16(21)15(14)12-23(6)19(24)25-20(2,3)4/h7-11,13,22H,12H2,1-6H3/t13-/m1/s1
InChIKeyZLMFVRPVAVZABZ-CYBMUJFWSA-N
XLogP5.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

1-Butyl-3-[(4-fluorophenyl)-thiophen-2-ylmethyl]urea
CID 45846599
1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone
CID 92559442
1-[(2R,3R)-3-[(3-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone
CID 92559446
Tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate
CID 134789196
Tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate
CID 53420459
tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate
CID 68970757
tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358110
Tert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373164
tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556098
tert-butyl 4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556101
tert-butyl 2-fluoro-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556104
tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556107

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate (CID 167265640) is tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate is CN[C@H](C)c1ccc(-c2cccc(F)c2CN(C)C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is ZLMFVRPVAVZABZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27FN2O2S/c1-13(22-5)17-10-11-18(26-17)14-8-7-9-16(21)15(14)12-23(6)19(24)25-20(2,3)4/h7-11,13,22H,12H2,1-6H3/t13-/m1/s1.
What are the key properties of tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 378.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 167265640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).