tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate

C19H25FN2O2S — CID 166548809

IUPACtert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate
SMILESC[C@H](N)c1ccc(-c2cccc(F)c2CN(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C19H25FN2O2S/c1-12(21)16-9-10-17(25-16)13-7-6-8-15(20)14(13)11-22(5)18(23)24-19(2,3)4/h6-10,12H,11,21H2,1-5H3/t12-/m0/s1
InChIKeySLXSYHBIZQRKBY-LBPRGKRZSA-N
MW364.49 g/mol
LogP4.94
Rot. Bonds4

About tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate

tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate (PubChem CID 166548809) has the molecular formula C19H25FN2O2S and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate
PubChem CID166548809
Molecular FormulaC19H25FN2O2S
Molecular Weight364.49 g/mol
Exact Mass364.16
IUPAC Nametert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate
SMILESC[C@H](N)c1ccc(-c2cccc(F)c2CN(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C19H25FN2O2S/c1-12(21)16-9-10-17(25-16)13-7-6-8-15(20)14(13)11-22(5)18(23)24-19(2,3)4/h6-10,12H,11,21H2,1-5H3/t12-/m0/s1
InChIKeySLXSYHBIZQRKBY-LBPRGKRZSA-N
XLogP4.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate
CID 138736247
tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139530024
tert-butyl N-[(1R)-1-(6-fluoro-1-benzothiophen-2-yl)ethyl]carbamate
CID 139696810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate (CID 166548809) is tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate is C[C@H](N)c1ccc(-c2cccc(F)c2CN(C)C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate?
The InChIKey is SLXSYHBIZQRKBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25FN2O2S/c1-12(21)16-9-10-17(25-16)13-7-6-8-15(20)14(13)11-22(5)18(23)24-19(2,3)4/h6-10,12H,11,21H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate has a molecular weight of 364.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 166548809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).