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

C18H21ClFN3O3 — CID 67953914

IUPAC(2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-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)=NO1
InChIInChI=1S/C18H21ClFN3O3/c1-18(2,3)14-9-15(22-26-14)21-17(25)13-6-7-16(24)23(13)10-4-5-12(20)11(19)8-10/h4-5,8,13-14H,6-7,9H2,1-3H3,(H,21,22,25)/t13-,14?/m0/s1
InChIKeyCJVMVUSWJHIXFG-LSLKUGRBSA-N
MW381.84 g/mol
LogP3.24
Rot. Bonds2

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

(2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 67953914) has the molecular formula C18H21ClFN3O3 and a molecular weight of 381.84 g/mol. Its IUPAC name is (2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID67953914
Molecular FormulaC18H21ClFN3O3
Molecular Weight381.84 g/mol
Exact Mass381.13
IUPAC Name(2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-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)=NO1
InChIInChI=1S/C18H21ClFN3O3/c1-18(2,3)14-9-15(22-26-14)21-17(25)13-6-7-16(24)23(13)10-4-5-12(20)11(19)8-10/h4-5,8,13-14H,6-7,9H2,1-3H3,(H,21,22,25)/t13-,14?/m0/s1
InChIKeyCJVMVUSWJHIXFG-LSLKUGRBSA-N
XLogP3.24
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 67953914) is (2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-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)=NO1.
What is the InChIKey of (2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is CJVMVUSWJHIXFG-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H21ClFN3O3/c1-18(2,3)14-9-15(22-26-14)21-17(25)13-6-7-16(24)23(13)10-4-5-12(20)11(19)8-10/h4-5,8,13-14H,6-7,9H2,1-3H3,(H,21,22,25)/t13-,14?/m0/s1.
What are the key properties of (2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 381.84 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67953914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).