tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid

C26H33FN2O4S — CID 139528812

IUPACtert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(N(C(=O)O)C(C)(C)C)CC2)cc1F
InChIInChI=1S/C26H33FN2O4S/c1-18-10-13-23(19-8-6-5-7-9-19)34(32,33)28(18)17-20-11-12-21(16-22(20)27)26(14-15-26)29(24(30)31)25(2,3)4/h5-9,11-12,16,18,23H,10,13-15,17H2,1-4H3,(H,30,31)/t18-,23+/m0/s1
InChIKeyJVXXCSOQWQUQRQ-FDDCHVKYSA-N
MW488.63 g/mol
LogP5.65
Rot. Bonds5

About tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid

tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid (PubChem CID 139528812) has the molecular formula C26H33FN2O4S and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid
PubChem CID139528812
Molecular FormulaC26H33FN2O4S
Molecular Weight488.63 g/mol
Exact Mass488.21
IUPAC Nametert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(N(C(=O)O)C(C)(C)C)CC2)cc1F
InChIInChI=1S/C26H33FN2O4S/c1-18-10-13-23(19-8-6-5-7-9-19)34(32,33)28(18)17-20-11-12-21(16-22(20)27)26(14-15-26)29(24(30)31)25(2,3)4/h5-9,11-12,16,18,23H,10,13-15,17H2,1-4H3,(H,30,31)/t18-,23+/m0/s1
InChIKeyJVXXCSOQWQUQRQ-FDDCHVKYSA-N
XLogP5.65
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3-Fluoro-4-phenylphenyl)-9-methyl-2,2-dioxo-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]thiadiazine-8-carboxylic acid
CID 68280913
9-(3-fluoro-4-phenylphenyl)-2,2-dioxo-4,6,7,9-tetrahydro-3H-pyrazino[2,1-c][1,2,4]thiadiazine-8-carboxylic acid
CID 68280933
tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid
CID 69268962
N-[2-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-1-phenylethyl]-N-hydroxyformamide
CID 88918978
1-[4-fluoro-4-[4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-1-yl]ethanone
CID 118232661
tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 121432550
tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate
CID 121432551
1-[4-Fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone
CID 123429785
tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate
CID 129114718
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine
CID 129114747
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide
CID 129114758
(E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid
CID 129114811

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid (CID 139528812) is tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(N(C(=O)O)C(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid?
The InChIKey is JVXXCSOQWQUQRQ-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H33FN2O4S/c1-18-10-13-23(19-8-6-5-7-9-19)34(32,33)28(18)17-20-11-12-21(16-22(20)27)26(14-15-26)29(24(30)31)25(2,3)4/h5-9,11-12,16,18,23H,10,13-15,17H2,1-4H3,(H,30,31)/t18-,23+/m0/s1.
What are the key properties of tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid?
tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid has a molecular weight of 488.63 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 139528812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).