tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate

C18H25FN2O3S — CID 69422979

IUPACtert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate
SMILESC[C@@H](c1ccc(F)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCSC1
InChIInChI=1S/C18H25FN2O3S/c1-12(13-5-7-14(19)8-6-13)15(16(22)21-9-10-25-11-21)20-17(23)24-18(2,3)4/h5-8,12,15H,9-11H2,1-4H3,(H,20,23)/t12-,15-/m0/s1
InChIKeyMKHXOKCGNDEVMA-WFASDCNBSA-N
MW368.47 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate (PubChem CID 69422979) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate
PubChem CID69422979
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Nametert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate
SMILESC[C@@H](c1ccc(F)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCSC1
InChIInChI=1S/C18H25FN2O3S/c1-12(13-5-7-14(19)8-6-13)15(16(22)21-9-10-25-11-21)20-17(23)24-18(2,3)4/h5-8,12,15H,9-11H2,1-4H3,(H,20,23)/t12-,15-/m0/s1
InChIKeyMKHXOKCGNDEVMA-WFASDCNBSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate (CID 69422979) is tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate is C[C@@H](c1ccc(F)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCSC1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate?
The InChIKey is MKHXOKCGNDEVMA-WFASDCNBSA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-12(13-5-7-14(19)8-6-13)15(16(22)21-9-10-25-11-21)20-17(23)24-18(2,3)4/h5-8,12,15H,9-11H2,1-4H3,(H,20,23)/t12-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate has a molecular weight of 368.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate is sourced from PubChem (CID 69422979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).