trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate

C19H24FNO5S — CID 124855731

IUPACtrans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)[C@H](OC(=O)[C@@H]1C[C@H]1c1cccc(F)c1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H24FNO5S/c1-11(2)17(18(22)21-14-6-7-27(24,25)10-14)26-19(23)16-9-15(16)12-4-3-5-13(20)8-12/h3-5,8,11,14-17H,6-7,9-10H2,1-2H3,(H,21,22)/t14-,15-,16+,17-/m0/s1
InChIKeyAREDJGAOBZFJHG-NXOAAHMSSA-N
MW397.47 g/mol
LogP1.80
Rot. Bonds6

About trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate

trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 124855731) has the molecular formula C19H24FNO5S and a molecular weight of 397.47 g/mol. Its IUPAC name is trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID124855731
Molecular FormulaC19H24FNO5S
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Nametrans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)[C@H](OC(=O)[C@@H]1C[C@H]1c1cccc(F)c1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H24FNO5S/c1-11(2)17(18(22)21-14-6-7-27(24,25)10-14)26-19(23)16-9-15(16)12-4-3-5-13(20)8-12/h3-5,8,11,14-17H,6-7,9-10H2,1-2H3,(H,21,22)/t14-,15-,16+,17-/m0/s1
InChIKeyAREDJGAOBZFJHG-NXOAAHMSSA-N
XLogP1.80
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate (CID 124855731) is trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate is CC(C)[C@H](OC(=O)[C@@H]1C[C@H]1c1cccc(F)c1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is AREDJGAOBZFJHG-NXOAAHMSSA-N. The full InChI is InChI=1S/C19H24FNO5S/c1-11(2)17(18(22)21-14-6-7-27(24,25)10-14)26-19(23)16-9-15(16)12-4-3-5-13(20)8-12/h3-5,8,11,14-17H,6-7,9-10H2,1-2H3,(H,21,22)/t14-,15-,16+,17-/m0/s1.
What are the key properties of trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate?
trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 124855731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).