tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate

C21H24ClFN2O3S — CID 142721064

IUPACtert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Cl)c(C(=O)c2ccc(SC)nc2)c1F
InChIInChI=1S/C21H24ClFN2O3S/c1-6-15(25-20(27)28-21(2,3)4)13-8-9-14(22)17(18(13)23)19(26)12-7-10-16(29-5)24-11-12/h7-11,15H,6H2,1-5H3,(H,25,27)/t15-/m1/s1
InChIKeyMVRIOXJMZOYOPI-OAHLLOKOSA-N
MW438.95 g/mol
LogP5.80
Rot. Bonds6

About tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate

tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate (PubChem CID 142721064) has the molecular formula C21H24ClFN2O3S and a molecular weight of 438.95 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate
PubChem CID142721064
Molecular FormulaC21H24ClFN2O3S
Molecular Weight438.95 g/mol
Exact Mass438.12
IUPAC Nametert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Cl)c(C(=O)c2ccc(SC)nc2)c1F
InChIInChI=1S/C21H24ClFN2O3S/c1-6-15(25-20(27)28-21(2,3)4)13-8-9-14(22)17(18(13)23)19(26)12-7-10-16(29-5)24-11-12/h7-11,15H,6H2,1-5H3,(H,25,27)/t15-/m1/s1
InChIKeyMVRIOXJMZOYOPI-OAHLLOKOSA-N
XLogP5.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.95
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate (CID 142721064) is tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Cl)c(C(=O)c2ccc(SC)nc2)c1F.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate?
The InChIKey is MVRIOXJMZOYOPI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S/c1-6-15(25-20(27)28-21(2,3)4)13-8-9-14(22)17(18(13)23)19(26)12-7-10-16(29-5)24-11-12/h7-11,15H,6H2,1-5H3,(H,25,27)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate?
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate has a molecular weight of 438.95 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate is sourced from PubChem (CID 142721064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).