tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate

C17H20F3NO3S — CID 20757705

IUPACtert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1csc2ccccc12)[C@H](O)C(F)(F)F
InChIInChI=1S/C17H20F3NO3S/c1-16(2,3)24-15(23)21-12(14(22)17(18,19)20)8-10-9-25-13-7-5-4-6-11(10)13/h4-7,9,12,14,22H,8H2,1-3H3,(H,21,23)/t12-,14-/m0/s1
InChIKeyUIZCYEQBMNQVIH-JSGCOSHPSA-N
MW375.41 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate (PubChem CID 20757705) has the molecular formula C17H20F3NO3S and a molecular weight of 375.41 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
PubChem CID20757705
Molecular FormulaC17H20F3NO3S
Molecular Weight375.41 g/mol
Exact Mass375.11
IUPAC Nametert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1csc2ccccc12)[C@H](O)C(F)(F)F
InChIInChI=1S/C17H20F3NO3S/c1-16(2,3)24-15(23)21-12(14(22)17(18,19)20)8-10-9-25-13-7-5-4-6-11(10)13/h4-7,9,12,14,22H,8H2,1-3H3,(H,21,23)/t12-,14-/m0/s1
InChIKeyUIZCYEQBMNQVIH-JSGCOSHPSA-N
XLogP4.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide
CID 19016554
(S)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid
CID 2761477
(R)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid
CID 7020915
methyl N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]carbamate
CID 129564824
tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate
CID 19003110
2-Acetamido-1-(3-benzo[b]thienyl)-5-(3,5-bistrifluoromethylphenyl)-3-pentanol
CID 19016555
2-Acetamido-1-(3-benzo[b]thienyl)-5-(3,5-bistrifluoromethylphenyl)-4-penten-3-ol
CID 54208557
tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
CID 56649320
tert-butyl N-[(2R,3R)-1,1-difluoro-3-hydroxy-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
CID 56649321
tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 58591395
tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59985239
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
CID 59985246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate (CID 20757705) is tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1csc2ccccc12)[C@H](O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The InChIKey is UIZCYEQBMNQVIH-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20F3NO3S/c1-16(2,3)24-15(23)21-12(14(22)17(18,19)20)8-10-9-25-13-7-5-4-6-11(10)13/h4-7,9,12,14,22H,8H2,1-3H3,(H,21,23)/t12-,14-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate has a molecular weight of 375.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 20757705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).