(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

C18H19ClFN3O3 — CID 67953388

IUPAC(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)c(Cl)c2)on1
InChIInChI=1S/C18H19ClFN3O3/c1-18(2,3)14-9-15(26-22-14)21-17(25)13-6-7-16(24)23(13)10-4-5-12(20)11(19)8-10/h4-5,8-9,13H,6-7H2,1-3H3,(H,21,25)/t13-/m0/s1
InChIKeyVCCRIVLJDMRZKT-ZDUSSCGKSA-N
MW379.82 g/mol
LogP3.90
Rot. Bonds3

About (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 67953388) has the molecular formula C18H19ClFN3O3 and a molecular weight of 379.82 g/mol. Its IUPAC name is (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID67953388
Molecular FormulaC18H19ClFN3O3
Molecular Weight379.82 g/mol
Exact Mass379.11
IUPAC Name(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)c(Cl)c2)on1
InChIInChI=1S/C18H19ClFN3O3/c1-18(2,3)14-9-15(26-22-14)21-17(25)13-6-7-16(24)23(13)10-4-5-12(20)11(19)8-10/h4-5,8-9,13H,6-7H2,1-3H3,(H,21,25)/t13-/m0/s1
InChIKeyVCCRIVLJDMRZKT-ZDUSSCGKSA-N
XLogP3.90
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 67953388) is (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)c(Cl)c2)on1.
What is the InChIKey of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is VCCRIVLJDMRZKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19ClFN3O3/c1-18(2,3)14-9-15(26-22-14)21-17(25)13-6-7-16(24)23(13)10-4-5-12(20)11(19)8-10/h4-5,8-9,13H,6-7H2,1-3H3,(H,21,25)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 379.82 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67953388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).