tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate

C21H27FN2O4S — CID 68754096

IUPACtert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)C(C(=O)C1CC1c1ccc(F)cc1)N1CCSC1
InChIInChI=1S/C21H27FN2O4S/c1-21(2,3)28-20(27)23-11-17(25)18(24-8-9-29-12-24)19(26)16-10-15(16)13-4-6-14(22)7-5-13/h4-7,15-16,18H,8-12H2,1-3H3,(H,23,27)
InChIKeyNXOCAJZWGKRONY-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.97
Rot. Bonds7

About tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate

tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate (PubChem CID 68754096) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate
PubChem CID68754096
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Nametert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)C(C(=O)C1CC1c1ccc(F)cc1)N1CCSC1
InChIInChI=1S/C21H27FN2O4S/c1-21(2,3)28-20(27)23-11-17(25)18(24-8-9-29-12-24)19(26)16-10-15(16)13-4-6-14(22)7-5-13/h4-7,15-16,18H,8-12H2,1-3H3,(H,23,27)
InChIKeyNXOCAJZWGKRONY-UHFFFAOYSA-N
XLogP2.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate with MolForge

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Related Compounds

[1-(2-Fluoro-benzyl)-2-oxo-2-thiazolidin-3-yl-ethyl]-carbamic acid tert-butyl ester
CID 21710700
tert-butyl N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate
CID 53846716
tert-butyl N-[1-(2-fluorophenyl)-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]carbamate
CID 57225793
tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate
CID 68751553
Boc-bAla(3R-Bn(2-F))-Thz-OH
CID 69362351
3-[(2S,3S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)-1-oxobutanyl]thiazolidine
CID 69422979
Boc-Val-Thz-DL-Phe-CF3
CID 69539782
Boc-Val-Thz-Phe-CF3
CID 69539784
tert-butyl N-[(3S)-1-(2-fluorophenyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
CID 70304500
tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate
CID 70304501
tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate
CID 77619124
tert-butyl N-[(2R)-4-[(2S)-2-ethyl-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 149944008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate (CID 68754096) is tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate is CC(C)(C)OC(=O)NCC(=O)C(C(=O)C1CC1c1ccc(F)cc1)N1CCSC1.
What is the InChIKey of tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate?
The InChIKey is NXOCAJZWGKRONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-21(2,3)28-20(27)23-11-17(25)18(24-8-9-29-12-24)19(26)16-10-15(16)13-4-6-14(22)7-5-13/h4-7,15-16,18H,8-12H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate?
tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate has a molecular weight of 422.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate is sourced from PubChem (CID 68754096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).